Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30371
- Core Entity Id
- 36944
- Source Entity Count
- 1
- Preferred Name
- Polygonicacid
- Name En
- Pubchem Id
- 101317817
- Smiles Canonical
- CC1(CCCC2(C1CC=C(C2C(=O)O)C=O)C)C
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- LRXXFRKMFULWQZ-ZOWXZIJZSA-N
- Inchi
- InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)11(14)6-5-10(9-16)12(15)13(17)18/h5,9,11-12H,4,6-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CC=C([C@@H]2C(=O)O)C=O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0488
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polygonicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Polygonic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040434
Npass
NPC43658
Tcmid
17633
Pub Chem
101317817
Tcmbank
TCMBANKIN005697
Etcm Ingredient
Polygonic acid
Itcmdb Generated
ITX-INGREDIENT-7E4366CF8879
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)11(14)6-5-10(9-16)12(15)13(17)18/h5,9,11-12H,4,6-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1
Mol Wt
250.338
Smiles
CC1(CCCC2(C1CC=C(C2C(=O)O)C=O)C)C
Mol Log P
3.048800000000001
In Ch Ikey
LRXXFRKMFULWQZ-ZOWXZIJZSA-N
Num Hdonors
1
Drug Likeness
0.766
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC=C([C@@H]2C(=O)O)C=O)(C)C
Canonical Smiles
CC1(CCCC2(C1CC=C(C2C(=O)O)C=O)C)C
Molecular Weight
250.160
Molecular Weight
250.33 g/mol
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.548
Quantitative Estimate Of Drug Likeness（Qed）
0.766