Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Target: 6Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13022
- Core Entity Id
- 17644
- Source Entity Count
- 1
- Preferred Name
- Broussochalcone a
- Name En
- Pubchem Id
- 6438825
- Smiles Canonical
- CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C=C2)O)O)C
- Molecular Formula
- C20H20O5
- Molecular Weight
- 340.3750
- Inchikey
- FEALTYYKRMRXTG-QPJJXVBHSA-N
- Inchi
- InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+
- Isomeric Smiles
- CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9138
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussochalcone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussochalcone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Broussochalcone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussochalcone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
构树白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU SHU BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Papermulberry Bast*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8991DSI89V
Role
alias
Source
HERB_v2
Preferred
No
Name
8991DSI89V
Role
alias
Source
itcmdb_public
Preferred
No
Name
99217-68-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
99217-68-2
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50121025
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50121025
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL115452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL115452
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120051
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120051
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL431919
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL431919
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8991DSI89V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8991DSI89V
Role
alias
Source
itcmdb_public
Preferred
No
Name
broussochalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
broussochalcone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
构树白皮GOU SHU BAI PICommon Papermulberry Bast*(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one8991DSI89V99217-68-2BDBM50121025CHEMBL115452LMPK12120051SCHEMBL431919UNII-8991DSI89Vbroussochalcone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018863
Npass
NPC194764
Tcmid
2629
Tcm Id
24520
Pub Chem
6438825
Tcmbank
TCMBANKIN037004
Etcm Ingredient
Broussochalcone A
Itcmdb Generated
ITX-INGREDIENT-D1FAF90C7415
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+
Mol Wt
340.3750000000001
Mol Log P
3.913800000000004
In Ch Ikey
FEALTYYKRMRXTG-QPJJXVBHSA-N
Tcm Name
构树白皮
Tcm Name2
GOU SHU BAI PI
Mol2 Path
/TCM_database/2007_3d_all/02629.mol2
Reference
660, 1521, 3090, 4415
Num Hdonors
4
Tcm Name En
Common Papermulberry Bast*
Drug Likeness
0.286
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C
Canonical Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C=C2)O)O)C
Herb Alias Names
99217-68-2(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-oneCHEMBL1154528991DSI89VbroussochalconeUNII-8991DSI89VSCHEMBL431919BDBM50121025LMPK12120051
Molecular Weight
340.130
Molecular Weight
340.4 g/mol
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.286