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
- 22287
- Core Entity Id
- 27956
- Source Entity Count
- 1
- Preferred Name
- Irisoquin f
- Name En
- Pubchem Id
- 5318482
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Molecular Formula
- C29H50O4
- Molecular Weight
- 462.7150
- Inchikey
- VQOOTGXXVONQEH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)26(30)24-27(33-2)29(25)32/h24,31H,3-23H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 8.6926
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.1290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irisoquin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Irisoquin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
irisoquin f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030326
Npass
NPC279913
Tcmid
11175
Pub Chem
5318482
Tcmbank
TCMBANKIN047028
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)26(30)24-27(33-2)29(25)32/h24,31H,3-23H2,1-2H3
Mol Wt
462.7150000000003
Smiles
CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Mol Log P
8.692600000000006
In Ch Ikey
VQOOTGXXVONQEH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11178.mol2
Reference
1935
Num Hdonors
1
Drug Likeness
0.129
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Molecular Weight
462.7 g/mol
Molecular Formula
C29H50O4
Molecular Formula
C29H50O4
Num Rotatable Bonds
22