Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18696
- Core Entity Id
- 23959
- Source Entity Count
- 1
- Preferred Name
- Ethyl brevifolincarboxylate
- Name En
- Pubchem Id
- 5487248
- Smiles Canonical
- CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
- Molecular Formula
- C15H12O8
- Molecular Weight
- 320.2530
- Inchikey
- JSEPSLOCPQODTM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3
- Isomeric Smiles
- CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
- Cas Id
- 107646-82-2
- Ob Score
- 30.8550
- Mol Logp
- 1.1429
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ｍethyl Brevifolin Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Brevifolincarboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl brevifolincarboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl brevifolincarboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ethyl brevifolincarboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ethyl brevifolincarboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
107646-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
107646-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762900
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762900
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL567077
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL567077
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50910387
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50910387
Role
alias
Source
HERB_v2
Preferred
No
Name
EBFC
Role
alias
Source
HERB_v2
Preferred
No
Name
EBFC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9862
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9862
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethylbrevifolin carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethylbrevifolin carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ｍethyl Brevifolin Carboxylate107646-82-2AKOS040762900CHEMBL567077DTXSID50910387EBFCEthyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylateHY-N9862ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylateethylbrevifolin carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
107646-82-2
Herb
HBIN025893HBIN025894
Npass
NPC161159
Tcmid
33319
Tcmsp
MOL005073
Sym Map
SMIT06886SMIT27690
Pub Chem
5487248
Tcmbank
TCMBANKIN032197TCMBANKIN061417
Etcm Ingredient
ethyl brevifolincarboxylateï¼ethyl brevifolin carboxylate
Itcmdb Generated
ITX-INGREDIENT-0A03FBA8DACEITX-INGREDIENT-50E2CDAE3ED0ITX-INGREDIENT-66C999678328
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3
Mol Wt
320.253
Cas Id
107646-82-2
Smiles
CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)OCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
Mol Log P
1.1429
Version
v1,v2v2
In Ch Ikey
JSEPSLOCPQODTM-UHFFFAOYSA-N
Ob Score
30.85530.85531630.8553161
Suppress
0
Num Hdonors
3
Drug Likeness
0.554
Num Hacceptors
8
Isomeric Smiles
CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
Molecule Weight
320.27
Canonical Smiles
CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
Herb Alias Names
107646-82-2EBFCethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylateEthyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylateethylbrevifolin carboxylateCHEMBL567077DTXSID50910387HY-N9862AKOS040762900
Molecular Weight
306.040320.050
Molecular Weight
306.22 g/mol320.25
Molecular Formula
C14H10O8C15H12O8
Molecular Formula
C14H10O8C15H12O8
Molecular Formula
C15H12O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.0240.049
Quantitative Estimate Of Drug Likeness（Qed）
0.4430.473