ITCMDBv1
IngredientID 2855

Isobavachin

C20H20O4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2855
Core Entity Id
6364
Source Entity Count
1
Preferred Name
Isobavachin
Name En
Pubchem Id
11609510
Smiles Canonical
CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C
Molecular Formula
C20H20O4
Molecular Weight
324.3760
Inchikey
KYFBXCHUXFKMGQ-IBGZPJMESA-N
Inchi
InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C
Cas Id
31524-62-6
Ob Score
36.5650
Mol Logp
4.3130
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.8260
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2S)-7-Hydroxy-2-(4-Hydroxyphenyl)-8-(3-Methylbut-2-Enyl)Chroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isobavachin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-7-Hydroxy-2-(4-Hydroxyphenyl)-8-(3-Methylbut-2-Enyl)Chroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4',7-dihydroxy-8-prenylflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4',7-dihydroxy-8-prenylflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobavachin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isobavachin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isobavachin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isobavachin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobavachin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
啤酒花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Hop Female-flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
31524-62-6
Role
alias
Source
TCMBank
Preferred
No
Name
31524-62-6
Role
alias
Source
HERB_v2
Preferred
No
Name
31524-62-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',7-dihydroxy-8-prenylflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',7-dihydroxy-8-prenylflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186172
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186172
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491534
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL491534
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20953509
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20953509
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-01646
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-01646
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3886L20
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3886L20
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0762
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0762
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobavachin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobavachin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-7-Hydroxy-2-(4-Hydroxyphenyl)-8-(3-Methylbut-2-Enyl)Chroman-4-One4',7-dihydroxy-8-prenylflavanone啤酒花PI JIU HUAEuropean Hop Female-flower(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromanone31524-62-6CHEBI:186172CHEMBL491534DTXSID20953509GLXC-01646HMS3886L20HY-N0762

Cross References

Trusted external identifiers retained for this final record.

Cas
31524-62-6
Herb
HBIN006789HBIN010099HBIN030472
Npass
NPC164980NPC308650
Tcmid
11245
Tcmsp
MOL000448MOL004945
Sym Map
SMIT03048SMIT06776
Tcm Id
2115135197894
Pub Chem
11609510193679
Tcmbank
TCMBANKIN010538TCMBANKIN040510TCMBANKIN058794
Etcm Ingredient
Isobavachin
Itcmdb Generated
ITX-INGREDIENT-21A5365726CCITX-INGREDIENT-DEE3060D4FD7

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients
In Ch I
InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
Mol Wt
324.376
Cas Id
31524-62-6
Smiles
CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C
Mol Log P
4.313000000000004
Version
v1,v2
In Ch Ikey
KYFBXCHUXFKMGQ-IBGZPJMESA-N
Ob Score
36.56536.56537236.5653723354.44274354.4427432254.443
Suppress
0
Tcm Name
啤酒花
Tcm Name2
PI JIU HUA
Mol2 Path
/TCM_database/2007_3d_all/11248.mol2
Reference
2, 545, 1521, 3025, 4789, 5038
Num Hdonors
2
Tcm Name En
European Hop Female-flower
Drug Likeness
0.826
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C
Molecule Weight
324.4
Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C
Herb Alias Names
Isobavachin31524-62-6(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one4',7-dihydroxy-8-prenylflavanoneCHEMBL491534DTXSID20953509CHEBI:186172GLXC-01646HMS3886L20HY-N0762
Molecular Weight
340.130
Molecular Weight
324.37324.4 g/mol
Molecule Formula
C20H20O4
Molecular Formula
C20H20O5
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.794
Quantitative Estimate Of Drug Likeness（Qed）
0.735