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
- 13046
- Core Entity Id
- 17670
- Source Entity Count
- 1
- Preferred Name
- Broussonol a
- Name En
- Pubchem Id
- 10342975
- Smiles Canonical
- CC1(C=CC2=C(O1)C(=CC(=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)C
- Molecular Formula
- C25H24O7
- Molecular Weight
- 436.4600
- Inchikey
- PSJXCDCTKCAYCB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O7/c1-6-24(2,3)18-15(27)11-14(26)17-19(29)20(30)22(31-23(17)18)13-9-12-7-8-25(4,5)32-21(12)16(28)10-13/h6-11,26-28,30H,1H2,2-5H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C(=CC(=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.9302
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Broussonol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
broussonol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methylbut-3-en-2-yl)-2'H,4H-[2,6'-bichromen]-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methylbut-3-en-2-yl)-2'H,4H-[2,6'-bichromen]-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8-(2-methylbut-3-en-2-yl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8-(2-methylbut-3-en-2-yl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
339524-98-0
Role
alias
Source
HERB_v2
Preferred
No
Name
339524-98-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:186846
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:186846
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457085
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457085
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112297
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112297
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methylbut-3-en-2-yl)-2'H,4H-[2,6'-bichromen]-4-one3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8-(2-methylbut-3-en-2-yl)chromen-4-one339524-98-0CHEBI:186846CHEMBL457085LMPK12112297
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018888
Npass
NPC78332
Tcmid
2652
Pub Chem
10342975
Tcmbank
TCMBANKIN047043
Etcm Ingredient
Broussonol A
Itcmdb Generated
ITX-INGREDIENT-0A85165E30C9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H24O7/c1-6-24(2,3)18-15(27)11-14(26)17-19(29)20(30)22(31-23(17)18)13-9-12-7-8-25(4,5)32-21(12)16(28)10-13/h6-11,26-28,30H,1H2,2-5H3
Mol Wt
436.4600000000002
Smiles
CC1(C=CC2=C(O1)C(=CC(=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)C
Mol Log P
4.930200000000005
In Ch Ikey
PSJXCDCTKCAYCB-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02652.mol2
Reference
3085
Num Hdonors
4
Drug Likeness
0.43
Num Hacceptors
7
Isomeric Smiles
CC1(C=CC2=C(O1)C(=CC(=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C(=CC(=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)C
Herb Alias Names
339524-98-03,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methylbut-3-en-2-yl)-2'H,4H-[2,6'-bichromen]-4-one3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8-(2-methylbut-3-en-2-yl)chromen-4-oneCHEMBL457085CHEBI:186846LMPK12112297
Molecular Weight
436.150
Molecular Weight
436.5 g/mol
Molecular Formula
C25H24O7
Molecular Formula
C25H24O7
Molecular Formula
C25H24O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.838
Quantitative Estimate Of Drug Likeness（Qed）
0.430