Calcifediol

Details

• Internal ID: d70bc961-b38a-4bbc-9801-35cf695d3a28
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Vitamin D and derivatives
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES (Canonical): CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
• SMILES (Isomeric): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
• InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
• InChI Key: JWUBBDSIWDLEOM-DTOXIADCSA-N
• Popularity: 7,340 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₂
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.334130642 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.20

Synonyms

• Calcidiol
• 25-hydroxyvitamin D3
• 19356-17-3
• 25-Hydroxycholecalciferol
• Calcifediol anhydrous
• Hidroferol
• 25-Hydroxyvitamin D
• Calderol
• Didrogyl
• Calcifediolum
• Calcifidiol
• Delakmin
• Rayaldee
• Ro 8-8892
• 5,6-cis-25-Hydroxyvitamin D3
• Calcifediol [INN]
• Cholecalciferol, 25-hydroxy-
• 25-Hydroxycholescalciferol
• Calcifediolum [INN-Latin]
• Rovimix Hy-D
• Dedrogyl
• CHEBI:17933
• Hy-D
• 25-(OH)Vitamin D3
• 5,6-trans-25-Hydroxycholescalciferol
• UNII-T0WXW8F54E
• Vitamin D, 25-hydroxy-
• T0WXW8F54E
• BML2-E02
• (3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol
• 25(OH)D3
• EINECS 242-990-9
• 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL
• 25-Hydroxy vitamin D3
• (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
• (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol
• 5,6-trans-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol
• (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
• 25-Hydroxycholecalciferol monohydrate
• (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• VDY
• U-32070E
• 9,10-Secocholesta-5,7,10(19)-triene-3beta,25-diol
• 25-hydroxyvitamin D3 / 25-hydroxycholecalciferol / calcidiol
• (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
• Diaverene
• U 32070E
• 25-Hydroxyvitamin D3 monohydrate
• 64719-49-9
• Calcifediol hydrate
• Cholecalciferol 25-hydroxy-
• (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• 36149-00-5
• DTXSID0022721
• 5 6-cis-25-Hydroxyvitamin D3
• C27H44O2.H2O
• Ryaldee
• 5,6-trans-25-Hydroxyvitamin D3
• C27H44O2
• 25-Hydroxy-5,6-trans-vitamin D3
• (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
• 5,6-trans-25-Hydroxycholecalciferol
• C27-H44-O2.H2-O
• NCGC00161326-04
• MFCD00867077
• CALCIFEDIOL [MI]
• Spectrum5_001931
• 25-hydroxy-cholecalciferol
• D02VPX
• CALCIFEDIOL,ANHYDROUS
• SCHEMBL3296
• CHEMBL1040
• BSPBio_001411
• CALCIFEDIOL, ANHYDROUS
• (3S,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
• (5E,7E)-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol
• GTPL6921
• CHEBI:94743
• AMY2863
• 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate, (3.beta.,5Z,7E)-
• JWUBBDSIWDLEOM-DTOXIADCSA-N
• BCPP000306
• DM100
• HMS1361G13
• HMS1791G13
• HMS1989G13
• HMS2089L21
• HMS3402G13
• 1h-indeno-1-pentanol, 4-[(2z)-2-[(5s)-5-hidroxi-2-metilenciclohexilideno]etilideno]octahidro-?,?,?,7a-tetrametil-, (?r,1r,3as,4e,7ar)-
• 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3beta,5Z,7E)-
• BDBM50521013
• CALCIFEDIOL,ANHYDROUS [VANDF]
• LMST03020246
• s1469
• AKOS015965097
• BCP9000472
• CCG-268657
• CS-0800
• DB00146
• 25-Hydroxycholecalciferol (Calcifediol)
• IDI1_033881
• NCGC00161326-01
• AC-31367
• HY-32351
• 25-Hydroxycholecalciferol, >=98% (HPLC)
• C01561
• AB01275461-01
• AB01275461_02
• EN300-7413489
• A923587
• Q139307
• SR-05000001468
• SR-05000001468-1
• W-201718
• 25-Hydroxyvitamin D3 monohydrate, >=99.0% (HPLC)
• 9,10-Secocholesta-5,7,10(19)-triene-3b,25-diol
• BRD-K77175907-001-01-5
• B91135EC-8937-4D8B-A533-CCD82F33C1B0
• Calcifediol, European Pharmacopoeia (EP) Reference Standard
• (5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3beta,25-diol
• Calcifediol, United States Pharmacopeia (USP) Reference Standard
• (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3b,25-diol monohydrate
• 9,10-Secocholesta-5,7,10(19)-triene-1,25-diol, (3.beta,.5Z,7E)-
• (?R,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-?,?,?,7a-tetramethyl-1H-indene-1-pentanol
• (1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
• (S,Z)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol
• 1H-Indene-1-pentanol, octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-.alpha.,.alpha.,.epsilon.,7a-tetramethyl-, (.epsilon.R,1R,3aS,4E,7aR)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1977	P11473	Vitamin D receptor	99.90%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	95.98%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.72%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.60%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	92.32%	95.93%
CHEMBL233	P35372	Mu opioid receptor	89.28%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.79%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.68%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.88%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	85.83%	97.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.77%	92.88%
CHEMBL2996	Q05655	Protein kinase C delta	85.59%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.44%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.15%	97.47%
CHEMBL221	P23219	Cyclooxygenase-1	84.96%	90.17%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.34%	94.78%
CHEMBL236	P41143	Delta opioid receptor	84.25%	99.35%
CHEMBL206	P03372	Estrogen receptor alpha	83.79%	97.64%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.66%	85.31%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.02%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.69%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.59%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.22%	98.33%

Plants that contains it

• Solanum glaucophyllum

Cross-Links

• PubChem: 5283731
• NPASS: NPC27395
• ChEMBL: CHEMBL1040
• LOTUS: LTS0079788
• wikiData: Q139307