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
- 22285
- Core Entity Id
- 27954
- Source Entity Count
- 1
- Preferred Name
- Irisoquin d
- Name En
- Pubchem Id
- 5318480
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Molecular Formula
- C27H46O4
- Molecular Weight
- 434.6610
- Inchikey
- UKZGKCBDUXZRAW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 7.9124
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.1560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irisoquin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Irisoquin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
irisoquin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030324
Npass
NPC205580
Tcmid
11173
Pub Chem
5318480
Tcmbank
TCMBANKIN039534
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3
Mol Wt
434.6610000000002
Smiles
CCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Mol Log P
7.912400000000009
In Ch Ikey
UKZGKCBDUXZRAW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11176.mol2
Reference
1935
Num Hdonors
1
Drug Likeness
0.156
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Molecular Weight
434.7 g/mol
Molecular Formula
C27H46O4
Molecular Formula
C27H46O4
Num Rotatable Bonds
20