Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13028
- Core Entity Id
- 17650
- Source Entity Count
- 1
- Preferred Name
- Broussoflavonol f
- Name En
- Pubchem Id
- 9866908
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- KNMMNUQOUANAJS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2998
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussoflavonol F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussoflavonol f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Broussoflavonol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
broussoflavonol f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
162558-94-3
Role
alias
Source
HERB_v2
Preferred
No
Name
162558-94-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760057
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760057
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242016
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242016
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464007
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464007
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9330
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9330
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111986
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111986
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6822778
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6822778
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
162558-94-33,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)chromen-4-one3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-oneAKOS040760057BDBM50242016CHEMBL464007HY-N9330LMPK12111986SCHEMBL6822778
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018870
Npass
NPC293053
Tcmid
2635
Tcm Id
16564
Pub Chem
9866908
Tcmbank
TCMBANKIN047446
Etcm Ingredient
Broussoflavonol F
Itcmdb Generated
ITX-INGREDIENT-04B2A25C2586
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
Mol Wt
422.4770000000001
Smiles
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Mol Log P
5.299800000000007
In Ch Ikey
KNMMNUQOUANAJS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02635.mol2
Reference
3090, 5038
Num Hdonors
4
Drug Likeness
0.415
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Herb Alias Names
162558-94-33,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-oneCHEMBL4640073,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-8-(3-methylbut-2-enyl)chromen-4-oneSCHEMBL6822778HY-N9330BDBM50242016LMPK12111986AKOS040760057
Molecular Weight
422.170
Molecular Weight
422.5 g/mol
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.415