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 (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

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 13.53 -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
Primary Category Nuclear Receptors Tocris
Target Others Selleck Chemicals
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection 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
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
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

Reactome Annotations

Reactome ID Description Species
REACT_218811 Vitamin D (calciferol) metabolism Mus musculus
REACT_260408 Vitamin D (calciferol) metabolism Danio rerio
REACT_227612 Vitamin D (calciferol) metabolism Sus scrofa
REACT_255342 Vitamin D (calciferol) metabolism Gallus gallus
REACT_233311 Vitamin D (calciferol) metabolism Taeniopygia guttata
REACT_207807 Vitamin D (calciferol) metabolism Xenopus tropicalis
REACT_221896 Vitamin D (calciferol) metabolism Bos taurus
REACT_231451 Vitamin D (calciferol) metabolism Rattus norvegicus
REACT_13523 Vitamin D (calciferol) metabolism Homo sapiens
REACT_253338 Vitamin D (calciferol) metabolism Canis familiaris
REACT_247502 Vitamins Danio rerio
REACT_248243 Vitamins Taeniopygia guttata
REACT_258063 Vitamins Rattus norvegicus
REACT_213027 Vitamins Mus musculus
REACT_208679 Vitamins Xenopus tropicalis
REACT_212615 Vitamins Bos taurus
REACT_248463 Vitamins Canis familiaris
REACT_13450 Vitamins Homo sapiens
REACT_230471 Vitamins Gallus gallus
REACT_213585 Vitamins Sus scrofa

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