Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13025
- Core Entity Id
- 17647
- Source Entity Count
- 1
- Preferred Name
- Broussoflavonol b
- Name En
- Pubchem Id
- 480828
- Smiles Canonical
- CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
- Molecular Formula
- C26H28O7
- Molecular Weight
- 452.5030
- Inchikey
- WKVKAWWZXXTJEH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3084
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussoflavonol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussoflavonol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussoflavonol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
broussoflavonol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-methoxy-8-((E)-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-methoxy-8-((E)-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
99217-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
99217-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Broussoflavanol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Broussoflavanol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185710
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185710
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4466409
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4466409
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90166482
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90166482
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60243991
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60243991
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-03487
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-03487
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-methoxy-8-((E)-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one99217-70-6Broussoflavanol BCHEBI:185710CHEMBL4466409DTXCID90166482DTXSID60243991GLXC-03487
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018867
Npass
NPC76833
Tcmid
2632
Pub Chem
480828
Tcmbank
TCMBANKIN042382
Etcm Ingredient
Broussoflavonol B
Itcmdb Generated
ITX-INGREDIENT-AD9C888E988B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3
Mol Wt
452.5030000000002
Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
Mol Log P
5.308400000000005
In Ch Ikey
WKVKAWWZXXTJEH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02632.mol2
Reference
660
Num Hdonors
4
Drug Likeness
0.295
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
Canonical Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
Herb Alias Names
Broussoflavanol B99217-70-62-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-methoxy-8-((E)-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-oneDTXSID60243991CHEMBL4466409DTXCID90166482CHEBI:185710GLXC-03487
Molecular Weight
452.180
Molecular Weight
452.5 g/mol
Molecular Formula
C26H28O7
Molecular Formula
C26H28O7
Molecular Formula
C26H28O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.295