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
- 30345
- Core Entity Id
- 36914
- Source Entity Count
- 1
- Preferred Name
- Polygalolide a
- Name En
- Pubchem Id
- 101239052
- Smiles Canonical
- COC1=C(C=CC(=C1)C=C2C3C45COC(=O)C4(CCO3)CC(C2=O)O5)O
- Molecular Formula
- C19H18O7
- Molecular Weight
- 358.3460
- Inchikey
- CQSNWXGNQFOKPO-LBQOFGEDSA-N
- Inchi
- InChI=1S/C19H18O7/c1-23-13-7-10(2-3-12(13)20)6-11-15(21)14-8-18-4-5-24-16(11)19(18,26-14)9-25-17(18)22/h2-3,6-7,14,16,20H,4-5,8-9H2,1H3/t14?,16-,18+,19+/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C=C2[C@H]3[C@]45COC(=O)[C@@]4(CCO3)CC(C2=O)O5)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2267
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygalolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygalolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polygalolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040422
Tcmid
17623
Pub Chem
101239052
Tcmbank
TCMBANKIN048994
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O7/c1-23-13-7-10(2-3-12(13)20)6-11-15(21)14-8-18-4-5-24-16(11)19(18,26-14)9-25-17(18)22/h2-3,6-7,14,16,20H,4-5,8-9H2,1H3/t14?,16-,18+,19+/m0/s1
Mol Wt
358.3460000000001
Smiles
COC1=C(C=CC(=C1)C=C2C3C45COC(=O)C4(CCO3)CC(C2=O)O5)O
Mol Log P
1.2267
In Ch Ikey
CQSNWXGNQFOKPO-LBQOFGEDSA-N
Mol2 Path
/TCM_database/2007_3d_all/17637.mol2
Reference
4683
Num Hdonors
1
Drug Likeness
0.628
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC(=C1)C=C2[C@H]3[C@]45COC(=O)[C@@]4(CCO3)CC(C2=O)O5)O
Canonical Smiles
COC1=C(C=CC(=C1)C=C2C3C45COC(=O)C4(CCO3)CC(C2=O)O5)O
Molecular Weight
358.3 g/mol
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Num Rotatable Bonds
2