Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12994
- Core Entity Id
- 17613
- Source Entity Count
- 1
- Preferred Name
- Brevifolin carboxylic acid
- Name En
- Pubchem Id
- 9838995
- Smiles Canonical
- C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
- Molecular Formula
- C13H8O8
- Molecular Weight
- 292.1990
- Inchikey
- JFJWMFPFMLRLMI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)
- Isomeric Smiles
- C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6644
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brevifolin carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brevifolin carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
brevifolin carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
brevifolin carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18490-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18490-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8,9-Trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8,9-Trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brevifolincarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Brevifolincarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5278759
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5278759
Role
alias
Source
itcmdb_public
Preferred
No
Name
JFJWMFPFMLRLMI-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
JFJWMFPFMLRLMI-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1499932
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1499932
Role
alias
Source
HERB_v2
Preferred
No
Name
brevifolincarboxylicacid
Role
alias
Source
TCMBank
Preferred
No
Name
Brevioflin Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Brevioflin carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
brevioflin carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50004203
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3236512
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18490-95-47,8,9-Trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylic acid7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acidBrevifolincarboxylic acidCHEMBL5278759JFJWMFPFMLRLMI-UHFFFAOYSA-SCHEMBL1499932brevifolincarboxylicacidBrevioflin Carboxylic AcidBDBM50004203CHEMBL3236512
Cross References
Trusted external identifiers retained for this final record.
Cas
18490-95-4
Herb
HBIN018830HBIN018834
Npass
NPC137480NPC9099
Tcmid
260333783
Tcmsp
MOL010893
Sym Map
SMIT11863
Pub Chem
983899590654761
Tcmbank
TCMBANKIN005491TCMBANKIN019690
Etcm Ingredient
brevifolin carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-7BC404EC2683
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)
Mol Wt
292.199
Smiles
C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
Mol Log P
0.6644000000000003
Version
v1,v2
In Ch Ikey
JFJWMFPFMLRLMI-UHFFFAOYSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.561
Num Hacceptors
7
Isomeric Smiles
C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
Molecule Weight
292.21
Canonical Smiles
C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
Herb Alias Names
Brevifolincarboxylic acid18490-95-4BREVIFOLINCARBOXYLICACID7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid7,8,9-Trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylic acidBrevifolincarboxylic acid?SCHEMBL1499932CHEMBL5278759JFJWMFPFMLRLMI-UHFFFAOYSA-
Molecular Weight
292.020
Molecular Weight
292.2 g/mol
Molecular Formula
C13H8O8
Molecular Formula
C13H8O8
Molecular Formula
C13H8O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.353