| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2005 | 28 | Yes |
Popular Name: Cholecalciferol Cholecalciferol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 67-97-0 , 80666-48-4 , [67-97-0]
(+)-vitamin D3;Calciol;CC;Colecalciferol;Vitamin D3
(3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ol
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
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
Activated ergosterol; CCRIS 5813; EINECS 215-797-2; LS-825; VITAMIN D3 EMULSIFIABLE; Vitamin D
ALENDRONATE SODIUM; CHOLECALCIFEROL; FOSAMAX PLUS D; LS-187822
CHEBI:46283; CHEBI:10008; CHEBI:23170
| 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 | ↓ |
| 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 |
| Mp [°C] | 82 - 87 | Acros Organics |
| Melting_Point | 83-87? | Alfa-Aesar |
| Melting_Point | 83-87° | Alfa-Aesar |
| MP | 86 | TCI |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| Target | Vitamin | Selleck Chemicals |
| Therapy | vitamin D3 | SMDC Pharmakon |
| 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 |
| 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 |
| Description | Species |
|---|---|
| Vitamin D (calciferol) metabolism | |
| Vitamins |
| 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 |
