Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12019
- Core Entity Id
- 16526
- Source Entity Count
- 1
- Preferred Name
- Bavachin
- Name En
- Pubchem Id
- 14236566
- Smiles Canonical
- CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- OAUREGNZECGNQS-IBGZPJMESA-N
- Inchi
- InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1
- Isomeric Smiles
- CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C
- Cas Id
- Ob Score
- 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
Bavachin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bavachin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bavachin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bavachin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bavachin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bavachin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
构树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Papermulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
19879-32-4
Role
alias
Source
HERB_v2
Preferred
No
Name
19879-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469444
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469444
Role
alias
Source
HERB_v2
Preferred
No
Name
CORYFOLIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYFOLIN
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415783
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415783
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD11617359
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD11617359
Role
alias
Source
itcmdb_public
Preferred
No
Name
corylifolin (flavonoid)
Role
alias
Source
HERB_v2
Preferred
No
Name
corylifolin (flavonoid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',7-dihydroxy-6-prenylflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
J-012837
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140039
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL601740
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
构树GOU SHUCommon Papermulberry(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one19879-32-44H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-CHEMBL469444CORYFOLINDTXSID70415783MFCD11617359corylifolin (flavonoid)4',7-dihydroxy-6-prenylflavanone7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneJ-012837LMPK12140039SCHEMBL601740
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017632HBIN010097
Npass
NPC51032NPC192613
Tcmid
2172
Sym Map
SMIT22522
Tcm Id
64197895
Pub Chem
14236566264365375321775
Tcmbank
TCMBANKIN044108TCMBANKIN021245
Etcm Ingredient
Bavachin
Itcmdb Generated
ITX-INGREDIENT-7C123A32588C
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1
Mol Wt
324.376
Smiles
CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C
Mol Log P
4.313000000000003
Version
v2
In Ch Ikey
OAUREGNZECGNQS-IBGZPJMESA-N
Suppress
0
Tcm Name
构树
Tcm Name2
GOU SHU
Mol2 Path
/TCM_database/2007_3d_all/02172.mol2
Reference
2, 545, 3090, 5038, 5508
Num Hdonors
2
Tcm Name En
Common Papermulberry
Drug Likeness
0.826
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C
Canonical Smiles
CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C
Herb Alias Names
19879-32-44H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneCORYFOLINcorylifolin (flavonoid)DTXSID70415783MFCD11617359CHEMBL469444
Molecular Weight
324.140
Molecular Weight
324.4 g/mol
Molecule Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.430
Quantitative Estimate Of Drug Likeness（Qed）
0.826