Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 5Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12825
- Core Entity Id
- 17426
- Source Entity Count
- 1
- Preferred Name
- Bixin
- Name En
- Pubchem Id
- 134688154
- Smiles Canonical
- CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O
- Molecular Formula
- C25H30O4
- Molecular Weight
- 394.5110
- Inchikey
- RAFGELQLHMBRHD-SLEZCNMESA-N
- Inchi
- InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
- Isomeric Smiles
- C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.8102
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bixin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bixin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bixin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6983-79-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6983-79-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9L7T4VB66G
Role
alias
Source
itcmdb_public
Preferred
No
Name
9L7T4VB66G
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9384
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9384
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3136
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3136
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID1024629
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID1024629
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 230-248-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-248-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9L7T4VB66G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9L7T4VB66G
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Bixin
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Bixin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid6983-79-59L7T4VB66GCCRIS 9384CHEBI:3136DTXSID1024629EINECS 230-248-7UNII-9L7T4VB66Galpha-Bixin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018639
Tcmid
2496
Pub Chem
1346881545281226
Tcmbank
TCMBANKIN000016
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
Mol Wt
394.5110000000001
Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O
Mol Log P
5.810200000000006
In Ch Ikey
RAFGELQLHMBRHD-SLEZCNMESA-N
Num Hdonors
1
Drug Likeness
0.288
Num Hacceptors
3
Isomeric Smiles
C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O
Herb Alias Names
6983-79-5(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acidalpha-BixinEINECS 230-248-7UNII-9L7T4VB66G9L7T4VB66GCCRIS 9384CHEBI:3136DTXSID1024629
Molecular Weight
394.5 g/mol
Molecular Formula
C25H30O4
Molecular Formula
C25H30O4
Num Rotatable Bonds
10