Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 15Links: 39
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36541
- Core Entity Id
- 43809
- Source Entity Count
- 1
- Preferred Name
- Delta-d
- Name En
- Pubchem Id
- 12895043
- Smiles Canonical
- CC(C)C(C)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
- Molecular Formula
- C27H44O
- Molecular Weight
- 384.6480
- Inchikey
- FCKJYANJHNLEEP-OIMXRAFZSA-N
- Inchi
- InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
- Isomeric Smiles
- C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C
- Cas Id
- 67-97-0
- Ob Score
- 45.6590
- Mol Logp
- 5.7047
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta-D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vitamin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delta-D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delta-D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delta-D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta-d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin d3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin d3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vitamin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
vitamin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
vitamin d3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S)-3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-3-[2-[(1R,3aS,7aR)-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
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-vitamin D_3 / (5E)-cholecalciferol / (5E)-calciol
Role
alias
Source
TCMBank
Preferred
No
Name
(5E,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
24,25-Dihydroxycholecalciferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24,25-Dihydroxycholecalciferol
Role
alias
Source
SymMap_v2
Preferred
No
Name
24,25-Dihydroxycholecalciferol
Role
alias
Source
HERB_v2
Preferred
No
Name
24,25-Dihydroxycholecalciferol
Role
alias
Source
TCMBank
Preferred
No
Name
24,25-Dihydroxyvitamin D
Role
alias
Source
SymMap_v2
Preferred
No
Name
24,25-Dihydroxyvitamin D
Role
alias
Source
TCMBank
Preferred
No
Name
24,25-Dihydroxyvitamin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
24,25-Dihydroxyvitamin D
Role
alias
Source
HERB_v2
Preferred
No
Name
24,25-dihydroxyvitamin
Role
alias
Source
HERB_v2
Preferred
No
Name
24,25-dihydroxyvitamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
24,25-dihydroxyvitamin
Role
alias
Source
SymMap_v2
Preferred
No
Name
24,25-dihydroxyvitamin
Role
alias
Source
TCMBank
Preferred
No
Name
24,25-dihydroxyvitamin D3
Role
alias
Source
HERB_v2
Preferred
No
Name
24,25-dihydroxyvitamin D3
Role
alias
Source
TCMBank
Preferred
No
Name
24,25-dihydroxyvitamin D3
Role
alias
Source
itcmdb_public
Preferred
No
Name
24,25-dihydroxyvitamin D3
Role
alias
Source
SymMap_v2
Preferred
No
Name
67-97-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
67-97-0
Role
alias
Source
HERB_v2
Preferred
No
Name
67-97-0
Role
alias
Source
TCMBank
Preferred
No
Name
Arachitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arachitol
Role
alias
Source
HERB_v2
Preferred
No
Name
C05443
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:89324
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:89324
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:89324
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:89324
Role
alias
Source
TCMBank
Preferred
No
Name
Calciol
Role
alias
Source
HERB_v2
Preferred
No
Name
Calciol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholecalciferol
Role
alias
Source
TCMBank
Preferred
No
Name
Cholecalciferol (JP15/USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Colecalciferol
Role
alias
Source
HERB_v2
Preferred
No
Name
Colecalciferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colecalciferol (INN)
Role
alias
Source
TCMBank
Preferred
No
Name
D00188
Role
alias
Source
TCMBank
Preferred
No
Name
Delsterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delsterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Delta-D (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Deparal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deparal
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST03020220
Role
alias
Source
TCMBank
Preferred
No
Name
Oleovitamin D3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleovitamin D3
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27161510
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27161510
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ricketon
Role
alias
Source
HERB_v2
Preferred
No
Name
Ricketon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin D3
Role
alias
Source
TCMBank
Preferred
No
Name
Vitamin D3
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin D3
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03860822
Role
alias
Source
TCMBank
Preferred
No
Name
cholecalciferol
Role
alias
Source
HERB_v2
Preferred
No
Name
cholecalciferol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Vitamin DVitamin d3(1S)-3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol(1S)-3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol(1S)-3-[2-[(1R,3aS,7aR)-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(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol(3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol(5E)-vitamin D_3 / (5E)-cholecalciferol / (5E)-calciol(5E,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol24,25-Dihydroxycholecalciferol24,25-Dihydroxyvitamin D24,25-dihydroxyvitamin24,25-dihydroxyvitamin D367-97-0ArachitolC05443CHEBI:89324CalciolCholecalciferolCholecalciferol (JP15/USP)ColecalciferolColecalciferol (INN)D00188DelsterolDelta-D (TN)DeparalLMST03020220Oleovitamin D3Q27161510RicketonZINC03860822
Cross References
Trusted external identifiers retained for this final record.
Cas
67-97-0
Hit
C1233
Herb
HBIN023203HBIN048048HBIN048050
Npass
NPC269877NPC270931
Tcmid
2313123198
Tcmsp
MOL010861
Sym Map
SMIT11835SMIT18308
Pub Chem
1289504352807955460703
Tcmbank
TCMBANKIN016952TCMBANKIN027340TCMBANKIN029777
Drug Bank
DB00169DB11094
Etcm Ingredient
Delta-Dvitamin D
Itcmdb Generated
ITX-INGREDIENT-11593C930F7BITX-INGREDIENT-C29DBE6BE8ED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25?,27-/m1/s1
Mol Wt
384.6480000000002416.6460000000002
Cas Id
67-97-0
Smiles
CC(C)C(C)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CCC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CCC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Mol Log P
5.7047000000000087.61900000000001
Version
v1,v2
In Ch Ikey
FCKJYANJHNLEEP-OIMXRAFZSA-NQYSXJUFSXHHAJI-YRZJJWOYSA-N
Ob Score
45.65945.6593789545.659379
Suppress
0
Num Hdonors
13
Drug Likeness
0.4990.52
Num Hacceptors
13
Isomeric Smiles
C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)CC[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
Molecule Weight
384.71
Canonical Smiles
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CCC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Herb Alias Names
Vitamin D3cholecalciferol67-97-0ColecalciferolCalciolRicketonOleovitamin D3DeparalArachitolDelsterol
Molecular Weight
384.340
Molecular Weight
384.64398.7 g/mol416.6 g/mol
Molecular Formula
C27H44O
Molecular Formula
C27H44OC27H44O3C28H46O
Molecular Formula
C27H44OC27H44O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.7500.970
Quantitative Estimate Of Drug Likeness（Qed）
0.499