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
- 22346
- Core Entity Id
- 28023
- Source Entity Count
- 1
- Preferred Name
- Isoamericanoicacid a methyl ester
- Name En
- Pubchem Id
- 11313558
- Smiles Canonical
- COC(=O)C1=CC2=C(C=C1)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
- Molecular Formula
- C17H16O7
- Molecular Weight
- 332.3080
- Inchikey
- KBTSBENUMJYPGS-HZPDHXFCSA-N
- Inchi
- InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)24-16(15(8-18)23-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m1/s1
- Isomeric Smiles
- COC(=O)C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.7578
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoamericanoic acid A methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoamericanoicacid a methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoamericanoicacid a methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoamericanoicacid a methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Isoamericanoic acid A methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030400
Npass
NPC63227
Tcmid
11207
Pub Chem
11313558
Tcmbank
TCMBANKIN035240
Etcm Ingredient
Isoamericanoic acid A methyl ester
Itcmdb Generated
ITX-INGREDIENT-E70A74B2F8F9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)24-16(15(8-18)23-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m1/s1
Mol Wt
332.308
Smiles
COC(=O)C1=CC2=C(C=C1)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
Mol Log P
1.7578
In Ch Ikey
KBTSBENUMJYPGS-HZPDHXFCSA-N
Num Hdonors
3
Drug Likeness
0.581
Num Hacceptors
7
Isomeric Smiles
COC(=O)C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO
Canonical Smiles
COC(=O)C1=CC2=C(C=C1)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
Molecular Weight
332.090
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.581