Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13457
- Core Entity Id
- 18126
- Source Entity Count
- 1
- Preferred Name
- Calicoferol e
- Name En
- Pubchem Id
- 5283685
- Smiles Canonical
- CC1=C(C=C(C=C1)O)CCC2C3CCC(C3(CCC2=O)C)C(C)CCCC(C)C
- Molecular Formula
- C27H42O2
- Molecular Weight
- 398.6310
- Inchikey
- OZROZYIBIZOAQQ-DLBXBJKMSA-N
- Inchi
- InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1
- Isomeric Smiles
- CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)CCCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.1072
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calicoferol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calicoferol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calicoferol e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3aS,4S,7aR)-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-1-((2R)-6-methylheptan-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S)-3-hydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S)-3-hydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50358246
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50358246
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:190375
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:190375
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL456936
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456936
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST03020157
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST03020157
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3aS,4S,7aR)-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-1-((2R)-6-methylheptan-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-one(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one(8S)-3-hydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-oneBDBM50358246CHEBI:190375CHEMBL456936LMST03020157
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019387
Npass
NPC79933
Tcmid
2975
Pub Chem
5283685
Tcmbank
TCMBANKIN046132
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1
Mol Wt
398.6310000000002
Smiles
CC1=C(C=C(C=C1)O)CCC2C3CCC(C3(CCC2=O)C)C(C)CCCC(C)C
Mol Log P
7.107220000000007
In Ch Ikey
OZROZYIBIZOAQQ-DLBXBJKMSA-N
Mol2 Path
/TCM_database/2007_3d_all/02975.mol2
Reference
4563
Num Hdonors
1
Drug Likeness
0.507
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)CCCC(C)C
Canonical Smiles
CC1=C(C=C(C=C1)O)CCC2C3CCC(C3(CCC2=O)C)C(C)CCCC(C)C
Herb Alias Names
CHEMBL456936(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one(8S)-3-hydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one(1R,3aS,4S,7aR)-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-1-((2R)-6-methylheptan-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-oneCHEBI:190375BDBM50358246LMST03020157
Molecular Weight
398.6 g/mol
Molecular Formula
C27H42O2
Molecular Formula
C27H42O2
Num Rotatable Bonds
8