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
- 19314
- Core Entity Id
- 24646
- Source Entity Count
- 1
- Preferred Name
- Fomannoxin acid
- Name En
- Pubchem Id
- 5317368
- Smiles Canonical
- CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)O
- Molecular Formula
- C12H12O3
- Molecular Weight
- 204.2250
- Inchikey
- PDOQMNZGRZWFOX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14)
- Isomeric Smiles
- CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2644
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomannoxin acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fomannoxin acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fomannoxin acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fomannoxin acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白花龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白花龙胆BAI HUA LONG DANAlpine Gentian2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026632
Npass
NPC211733
Tcmid
7854
Pub Chem
5317368
Tcmbank
TCMBANKIN038438
Etcm Ingredient
Fomannoxin acid
Itcmdb Generated
ITX-INGREDIENT-55EFF3A7CF4A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14)
Mol Wt
204.225
Mol Log P
2.2644
In Ch Ikey
PDOQMNZGRZWFOX-UHFFFAOYSA-N
Tcm Name
白花龙胆
Tcm Name2
BAI HUA LONG DAN
Mol2 Path
/TCM_database/2007_3d_all/07855.mol2
Reference
704
Num Hdonors
1
Tcm Name En
Alpine Gentian
Drug Likeness
0.751
Num Hacceptors
2
Isomeric Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)O
Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)O
Herb Alias Names
2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-
Molecular Weight
204.080
Molecular Weight
204.22 g/mol
Molecular Formula
C12H12O3
Molecular Formula
C12H12O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.517
Quantitative Estimate Of Drug Likeness（Qed）
0.751