Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22282
- Core Entity Id
- 27951
- Source Entity Count
- 1
- Preferred Name
- Irisoquin a
- Name En
- Pubchem Id
- 5318477
- Smiles Canonical
- CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Molecular Formula
- C23H38O4
- Molecular Weight
- 378.5530
- Inchikey
- WQIANGZKDMBPFV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 6.3520
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irisoquin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Irisoquin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
irisoquin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
502482-39-5
Role
alias
Source
HERB_v2
Preferred
No
Name
502482-39-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50078858
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50078858
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3416175
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3416175
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101186824
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101186824
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione502482-39-5BDBM50078858CHEMBL3416175DTXSID101186824
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030321
Npass
NPC125578
Tcmid
11170
Pub Chem
5318477
Tcmbank
TCMBANKIN039055
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3
Mol Wt
378.5530000000001
Smiles
CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Mol Log P
6.352000000000007
In Ch Ikey
WQIANGZKDMBPFV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11173.mol2
Reference
1935
Num Hdonors
1
Drug Likeness
0.251
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Canonical Smiles
CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Herb Alias Names
CHEMBL3416175DTXSID101186824BDBM50078858502482-39-53-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
Molecular Weight
378.5 g/mol
Molecular Formula
C23H38O4
Molecular Formula
C23H38O4
Num Rotatable Bonds
16