Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12902
- Core Entity Id
- 17511
- Source Entity Count
- 1
- Preferred Name
- Bonducellin
- Name En
- Pubchem Id
- 14079439
- Smiles Canonical
- COC1=CC=C(C=C1)C=C2COC3=C(C2=O)C=CC(=C3)O
- Molecular Formula
- C17H14O4
- Molecular Weight
- 282.2950
- Inchikey
- DLQSYZMPSWHYMW-XYOKQWHBSA-N
- Inchi
- InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+
- Isomeric Smiles
- COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0595
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bonducellin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bonducellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bonducellin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bonducellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bonducellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bonducellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3E)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydro-7-hydroxy-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydro-7-hydroxy-3-[(4-methoxyphenyl)methylene]-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
83162-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
83162-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762678
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762678
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50443669
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50443669
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450675
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450675
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10069
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10069
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobonducellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isobonducellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3Z)-2,3-Dihydro-7-hydroxy-3-[(4-methoxyphenyl)methylene]-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z)-7-hydroxy-3-((4-methoxyphenyl)methylidene)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(z)-7-hydroxy-3-(4'-methoxybenzylidene) chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
610778-85-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761873
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1253830
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64523
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8870
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one2,3-dihydro-7-hydroxy-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one2,3-dihydro-7-hydroxy-3-[(4-methoxyphenyl)methylene]-4H-1-benzopyran-4-one83162-84-9AKOS040762678BDBM50443669CHEMBL450675HY-N10069Isobonducellin(3Z)-2,3-Dihydro-7-hydroxy-3-[(4-methoxyphenyl)methylene]-4H-1-benzopyran-4-one(3Z)-7-hydroxy-3-((4-methoxyphenyl)methylidene)chromen-4-one(3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one(z)-7-hydroxy-3-(4'-methoxybenzylidene) chroman-4-one610778-85-3AKOS040761873CHEMBL1253830DA-64523FS-8870
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018719HBIN030494
Npass
NPC188947
Tcmid
3884811255
Sym Map
SMIT22664
Pub Chem
140794391042388072727132
Tcmbank
TCMBANKIN024857TCMBANKIN048402
Etcm Ingredient
bonducellinIsobonducellin
Itcmdb Generated
ITX-INGREDIENT-26D24CF79379ITX-INGREDIENT-3A8D36E5FC9DITX-INGREDIENT-99AA18532057
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+
Mol Wt
282.295
Smiles
COC1=CC=C(C=C1)C=C2COC3=C(C2=O)C=CC(=C3)O
Mol Log P
3.059500000000002
Version
v2
In Ch Ikey
DLQSYZMPSWHYMW-XYOKQWHBSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/11258.mol2
Reference
3407
Num Hdonors
1
Drug Likeness
0.86
Num Hacceptors
4
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3)O
Canonical Smiles
COC1=CC=C(C=C1)C=C2COC3=C(C2=O)C=CC(=C3)O
Herb Alias Names
83162-84-9(3E)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one2,3-dihydro-7-hydroxy-3-[(4-methoxyphenyl)methylene]-4H-1-benzopyran-4-one(3E)-7-hydroxy-3-((4-methoxyphenyl)methylidene)chromen-4-one2,3-dihydro-7-hydroxy-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-oneCHEMBL450675BDBM50443669HY-N10069AKOS040762678
Molecular Weight
282.090
Molecular Weight
282.29 g/mol
Molecular Formula
C17H14O4
Molecular Formula
C17H14O4
Molecular Formula
C17H14O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.861
Quantitative Estimate Of Drug Likeness（Qed）
0.860