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
- 22284
- Core Entity Id
- 27953
- Source Entity Count
- 1
- Preferred Name
- Irisoquin c
- Name En
- Pubchem Id
- 5318479
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Molecular Formula
- C26H44O4
- Molecular Weight
- 420.6340
- Inchikey
- SUAQMIMGKZVLBE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 7.5223
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irisoquin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Irisoquin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
irisoquin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030323
Npass
NPC129105
Tcmid
11172
Pub Chem
5318479
Tcmbank
TCMBANKIN046934
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3
Mol Wt
420.6340000000001
Smiles
CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Mol Log P
7.522300000000008
In Ch Ikey
SUAQMIMGKZVLBE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11175.mol2
Reference
1935
Num Hdonors
1
Drug Likeness
0.173
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Molecular Weight
420.6 g/mol
Molecular Formula
C26H44O4
Molecular Formula
C26H44O4
Num Rotatable Bonds
19