Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22283
- Core Entity Id
- 27952
- Source Entity Count
- 1
- Preferred Name
- Irisoquin b
- Name En
- Pubchem Id
- 5318478
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Molecular Formula
- C24H40O4
- Molecular Weight
- 392.5800
- Inchikey
- STQOAAWJAVRLBL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h19,26H,3-18H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 6.7421
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.2200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irisoquin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Irisoquin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
irisoquin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030322
Npass
NPC220413
Tcmid
11171
Pub Chem
5318478
Tcmbank
TCMBANKIN045029
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h19,26H,3-18H2,1-2H3
Mol Wt
392.5800000000001
Smiles
CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Mol Log P
6.742100000000007
In Ch Ikey
STQOAAWJAVRLBL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11174.mol2
Reference
1935
Num Hdonors
1
Drug Likeness
0.22
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Molecular Weight
392.6 g/mol
Molecular Formula
C24H40O4
Molecular Formula
C24H40O4
Num Rotatable Bonds
17