UCSF

ZINC04474460

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 28 Yes

CAS Numbers: 22350-41-0 , 67-97-0 , [67-97-0]

Other Names:

"Vitamin D3, 99%"

()-Vitamin D3; (+)-vitamin D3; (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL; (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol; (3beta,5Z,7E)-9,

(+)-vitamin D3

(+)-vitamin D3; (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol; (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol; CC; Vitamin D3; activated 7-dehydrocholesterol; calciol; colecalciferol; oleovitamin D3; vitamin D3

(+)-Vitamin D3; (3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol; (5E,7E)-9,10-Secocholesta-5,7,10-trien-3-ol; 3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-ol; 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol; 9,10-Secocholesta-5,7,10(19)-trien-3-ol

(+)-Vitamin D3;(3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol;(5E,7E)-9,10-Secocholesta-5,7,10-trien-3-ol;3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-ol;9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol;9,10-Secocholesta-5,7,10(19)-trien-3-ol;9,10-S

(+)-vitamin D3;Calciol;CC;Colecalciferol;Vitamin D3

(3?,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol

(3?,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol-d7

(3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ol

(S)-3-[2-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexanol

3-[ -2-[ -7a-methyl-1-[ -6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

calci-

67-97-0; C05443; Calciol; Cholecalciferol; Vitamin D3

67-97-0; Cholecalciferol (JP16/USP); Colecalciferol (INN); D00188; Delta-D (TN); Vitamin D3

67-97-0; Cholecalciferol; Prestwick_63

7-Dehydrocholesterol, irradiated; 7-Dehydrocholestrol, activated; 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol; 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol; 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-; 9,10-Secocholestra-5,7,10(19)-trien-3-

Activated ergosterol; CCRIS 5813; EINECS 215-797-2; LS-825; VITAMIN D3 EMULSIFIABLE; Vitamin D

ALENDRONATE SODIUM; CHOLECALCIFEROL; FOSAMAX PLUS D; LS-187822

BAN

Calciol

CC

CHEBI:46283; CHEBI:10008; CHEBI:23170

Cholecalciferol (BAN

Cholecalciferol (FDA

Cholecalciferol |

Cholecalciferol, D3

Cholecalciferol-d7

Cholecalciferol

Colecalciferol

Delsterol

Delsterol-d7

Delta-D

Deparal

Deparal-d7

Dihydrocholesterol

Duphafral D3 1000

Duphafral D3 1000-d7

Ebivit

FDA

FeraCol

INN)

JAN

MFCD00078131

Micro-Dee

N/A

NSC-375571

Oleovitamin D3

Provitamin D3

Provitamine

Provitina

Ricketon

Toxic Solid, Organic, N.O.S. (Vitamin D3)

Trivitan

USP); Colecalciferol (BAN

Vigantol

Vigorsan

Vitamin D

Vitamin D 3

Vitamin D3

Vitamin D3 (Cholecalciferol)

Vitamin D3, 99%

Vitamin D3, 99%, crystalline

Vitamin D3-d7

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.68 13.34 -2.21 1 1 0 20 384.648 6
Ref Reference (pH 7) 7.68 13.53 -2.24 1 1 0 20 384.648 6

Vendor Notes

Note Type Comments Provided By
biological_use Antirachitic vitamin with approx. the same potency as vitamin D 2 in humans ZereneX Building Blocks
ALOGPS_SOLUBILITY 3.80e-04 g/l DrugBank-approved
Melting Pt.: 46-47?C Toronto Research Chemicals
Mp [°C] 82 - 87 Acros Organics
Melting Pt.: 82-84?C Toronto Research Chemicals
Melting_Point 83-87? Alfa-Aesar
Melting_Point 83-87° Alfa-Aesar
MP 84-85° Fluorochem
MP 86 TCI
Solubility: Acetone, Chloroform, Ethyl Acetate Toronto Research Chemicals
UniProt Database Links ADRO_BOVIN; ADRO_HUMAN; ADRO_MOUSE; ADRO_RAT; CP24A_HUMAN; CP24A_MOUSE; CP24A_RAT; CP27A_HUMAN; CP27A_MOUSE; CP27A_RABIT; CP27A_RAT; CP27B_HUMAN; CP27B_MOUSE; CP27B_RAT; CP2DP_PIG; CP2R1_HUMAN; CPVDH_PSEAH; MED13_HUMAN; MED14_HUMAN; MED16_HUMAN; MED16_MOU ChEBI
biological_use Antirachitic vitamin with approx. the same potency as vitamin D 2 in humans IBScreen Bioactives
mechanism Calcium homeostasis regulator IBScreen Bioactives
Solubility: Chloroform Toronto Research Chemicals
biological_source Constit. of fish-liver oil, esp. tuna oil. Dietary supplement ZereneX Building Blocks
Patent Database Links EP0769300; EP1295871; EP1426352; EP1598360; EP1776956; EP1782814; GB2058564; US2002006917; US2002048798; US2002049344; US2002132799; US2002193616; US2003149006; US2003166622; US2003187287; US2004019023; US2004097589; US2004162304; US2004220147; US20042249 ChEBI
H phrase H311: Toxic in contact with skin Acros Organics
H phrase H311: Toxic in contact with skin; H372: Causes damage to organs through prolonged or repeated exposure; H330: Fatal if inhaled; H301: Toxic if swallowed Acros Organics
Primary Category Nuclear Receptors Tocris
Target Others Selleck Chemicals
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P31 Acros Organics
Primary Action Precursor of calcifediol (Cat. No. 4036). Naturally occurring form of vitamin D Tocris
Biological Description Precursor of calcifediol (Cat. No. 4036). Naturally occurring form of vitamin D; predominantly active form found in humans. Tocris
R phrase R24/25: Toxic in contact with skin and if swallowed. Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed.; R26: Very toxic by inhalation.; R48/25: Toxic : danger of serious damage to health by prolonged exposure if swallowed. Acros Organics
Reactome Database Links REACT_13458; REACT_13585; REACT_13727 ChEBI
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water.; S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Solubility Soluble to 50 mM in DMSO and to 100 mM in ethanol Tocris
Hazard T+: Very toxic Acros Organics
Purity USP 24 APIChem
Target Vascular cell adhesion protein 1(P19320)&E-selectin(P16581)&Collagen alpha-2(I) chain(P08123)&Prolactin(P01236)&Ornithine decarboxylase(P11926)&Activity-regulated cytoskeleton-associated protein(Q7LC44)&Tyrosine 3-monooxygenase(P07101)&BDNF/NT-3 growth fa Herbal Ingredients Targets
Secondary Category Vitamin D Receptors Tocris
Therapy vitamin D3 SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 Binding ≤ 1μM
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Vitamin D (calciferol) metabolism
Vitamins

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Cyclin E associated events during G1/S transition
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
G0 and Early G1
G1/S-Specific Transcription
p53-Independent DNA Damage Response
Polo-like kinase mediated events
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A

Analogs ( Draw Identity 99% 90% 80% 70% )