Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22740
- Core Entity Id
- 28460
- Source Entity Count
- 1
- Preferred Name
- Isolupalbigenin
- Name En
- Pubchem Id
- 26238934
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
- Molecular Formula
- C25H26O5
- Molecular Weight
- 406.4780
- Inchikey
- FXJPTJQFJYNFKC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5942
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isolupalbigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolupalbigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isolupalbigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isolupalbigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小荆豆*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO JING DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Small Gorse*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
162616-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
162616-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',8-Di-(dimethylallyl)-genistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',8-Di-(dimethylallyl)-genistein
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761899
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761899
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:143751
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:143751
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461061
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461061
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8477
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8477
Role
alias
Source
HERB_v2
Preferred
No
Name
Isolupabigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolupabigenin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小荆豆*XIAO JING DOUSmall Gorse*162616-70-83',8-Di-(dimethylallyl)-genistein5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-oneAKOS040761899CHEBI:143751CHEMBL461061HY-N8477Isolupabigenin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030908
Npass
NPC80962
Tcmid
11511
Pub Chem
26238934
Tcmbank
TCMBANKIN037615
Etcm Ingredient
Isolupalbigenin
Itcmdb Generated
ITX-INGREDIENT-B42455D3DA69
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
Mol Wt
406.4780000000001
Mol Log P
5.594200000000005
In Ch Ikey
FXJPTJQFJYNFKC-UHFFFAOYSA-N
Tcm Name
小荆豆*
Tcm Name2
XIAO JING DOU
Mol2 Path
/TCM_database/2007_3d_all/11514.mol2
Reference
1521, 5319
Num Hdonors
3
Tcm Name En
Small Gorse*
Drug Likeness
0.48
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
Herb Alias Names
162616-70-8Isolupabigenin3',8-Di-(dimethylallyl)-genistein5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-oneCHEMBL461061CHEBI:143751HY-N8477AKOS040761899
Molecular Weight
406.180
Molecular Weight
406.5 g/mol
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.190
Quantitative Estimate Of Drug Likeness（Qed）
0.480