Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13050
- Core Entity Id
- 17674
- Source Entity Count
- 1
- Preferred Name
- Broussonol e
- Name En
- Pubchem Id
- 10343070
- Smiles Canonical
- CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C
- Molecular Formula
- C25H26O7
- Molecular Weight
- 438.4760
- Inchikey
- NQBROFAEMRVICP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0054
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonol E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Broussonol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
小构树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO GOU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kazinoki Papermulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
363134-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
363134-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50486898
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50486898
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66727
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66727
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457303
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457303
Role
alias
Source
HERB_v2
Preferred
No
Name
Papyriflavonol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Papyriflavonol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25404646
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25404646
Role
alias
Source
itcmdb_public
Preferred
No
Name
papyriflavonol a; broussonol e
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
小构树XIAO GOU SHUKazinoki Papermulberry2-(3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one363134-28-5BDBM50486898CHEBI:66727CHEMBL457303Papyriflavonol ASCHEMBL25404646papyriflavonol a; broussonol e
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018892HBIN038802
Npass
NPC304295
Tcmid
2656
Tcm Id
14114141152493824939
Pub Chem
10343070
Tcmbank
TCMBANKIN013350TCMBANKIN058771
Etcm Ingredient
Broussonol E
Itcmdb Generated
ITX-INGREDIENT-2E2D2E001648ITX-INGREDIENT-3F0139B85F3C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3
Mol Wt
438.4760000000002
Smiles
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C
Mol Log P
5.005400000000007
In Ch Ikey
NQBROFAEMRVICP-UHFFFAOYSA-N
Tcm Name
小构树
Tcm Name2
XIAO GOU SHU
Mol2 Path
/TCM_database/2007_3d_all/02656.mol2
Reference
3085
Num Hdonors
5
Tcm Name En
Kazinoki Papermulberry
Drug Likeness
0.28
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C
Herb Alias Names
Papyriflavonol ACHEBI:66727363134-28-52-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one2-(3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-oneCHEMBL457303SCHEMBL25404646BDBM50486898
Molecular Weight
438.170
Molecular Weight
438.5 g/mol
Molecular Formula
C25H26O7
Molecular Formula
C25H26O7
Molecular Formula
C25H26O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.869
Quantitative Estimate Of Drug Likeness（Qed）
0.274