Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26169
- Core Entity Id
- 32278
- Source Entity Count
- 1
- Preferred Name
- Methyl brevifolin carboxylate
- Name En
- Pubchem Id
- 5319518
- Smiles Canonical
- COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
- Molecular Formula
- C14H10O8
- Molecular Weight
- 306.2260
- Inchikey
- JNWDNAASYHRXMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3
- Isomeric Smiles
- COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7528
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Brevifolin Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl brevifolin carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl brevifolin carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl brevifolin carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl brevifolincarboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
叶下珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE XIA ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Leafflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
154702-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
154702-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040755436
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040755436
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66711
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66711
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL567076
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL567076
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20935047
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20935047
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7647
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7647
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl brevifolincarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methylbrevifolin carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
methyl brevifolincarboxylate叶下珠YE XIA ZHUCommon Leafflower154702-76-8AKOS040755436CHEBI:66711CHEMBL567076DTXSID20935047HY-N7647methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylatemethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylatemethylbrevifolin carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035118
Npass
NPC265862
Tcmid
141533009535903
Sym Map
SMIT25369
Pub Chem
5319518
Tcmbank
TCMBANKIN016568
Etcm Ingredient
methyl brevifolincarboxylate
Itcmdb Generated
ITX-INGREDIENT-5449B9F5C055ITX-INGREDIENT-9C1D8C8D55A0ITX-INGREDIENT-CCE0779F0CB2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3
Mol Wt
306.2259999999999
Mol Log P
0.7527999999999997
Version
v2
In Ch Ikey
JNWDNAASYHRXMG-UHFFFAOYSA-N
Suppress
0
Tcm Name
叶下珠
Tcm Name2
YE XIA ZHU
Mol2 Path
/TCM_database/2007_3d_all/14160.mol2
Reference
283, 607
Num Hdonors
3
Tcm Name En
Common Leafflower
Drug Likeness
0.519
Num Hacceptors
8
Isomeric Smiles
COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
Canonical Smiles
COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
Herb Alias Names
Methyl brevifolincarboxylate154702-76-8CHEBI:66711methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylatemethyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylatemethylbrevifolin carboxylateCHEMBL567076DTXSID20935047HY-N7647AKOS040755436
Molecular Weight
306.040
Molecular Formula
C14H10O8
Molecular Formula
C14H10O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.049
Quantitative Estimate Of Drug Likeness（Qed）
0.443