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: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2835
- Core Entity Id
- 6339
- Source Entity Count
- 1
- Preferred Name
- (2s)-5-hydroxy-7-methoxy-8-[(e)-3-oxo-1-butenyl]flavanone
- Name En
- Pubchem Id
- 10980660
- Smiles Canonical
- CC(=O)C=CC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)OC
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3590
- Inchikey
- GAGKUHAKUBMORD-IJDCCNJMSA-N
- Inchi
- InChI=1S/C20H18O5/c1-12(21)8-9-14-18(24-2)11-16(23)19-15(22)10-17(25-20(14)19)13-6-4-3-5-7-13/h3-9,11,17,23H,10H2,1-2H3/b9-8+/t17-/m0/s1
- Isomeric Smiles
- CC(=O)/C=C/C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7095
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5-Hydroxy-7-methoxy-8-[(E)-3-oxo-1-butenyl] flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5-hydroxy-7-methoxy-8-[(e)-3-oxo-1-butenyl]flavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-5-hydroxy-7-methoxy-8-[(e)-3-oxo-1-butenyl]flavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5-hydroxy-7-methoxy-8-[(e)-3-oxo-1-butenyl]flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-5-hydroxy-7-methoxy-8-((1E)-3-oxobut-1-en-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-hydroxy-7-methoxy-8-((E)-3-oxobut-1-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-hydroxy-7-methoxy-8-[(1E)-3-oxobut-1-en-1-yl]-2-phenyl-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-hydroxy-7-methoxy-8-[(E)-3-oxobut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-5-hydroxy-7-methoxy-8-((e)-3-oxo-1-butenyl)flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-5-hydroxy-7-methoxy-8-((e)-3-oxo-1-butenyl)flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66031
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66031
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454068
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454068
Role
alias
Source
HERB_v2
Preferred
No
Name
HMOBF CPD
Role
alias
Source
HERB_v2
Preferred
No
Name
HMOBF CPD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134535
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134535
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-5-Hydroxy-7-methoxy-8-[(E)-3-oxo-1-butenyl] flavanone(2S)-5-hydroxy-7-methoxy-8-((1E)-3-oxobut-1-en-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one(2S)-5-hydroxy-7-methoxy-8-((E)-3-oxobut-1-enyl)-2-phenyl-2,3-dihydrochromen-4-one(2S)-5-hydroxy-7-methoxy-8-[(1E)-3-oxobut-1-en-1-yl]-2-phenyl-2,3-dihydro-4H-chromen-4-one(2S)-5-hydroxy-7-methoxy-8-[(E)-3-oxobut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one(2s)-5-hydroxy-7-methoxy-8-((e)-3-oxo-1-butenyl)flavanoneCHEBI:66031CHEMBL454068HMOBF CPDQ27134535
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006769
Npass
NPC175504
Tcmid
10429
Pub Chem
10980660
Tcmbank
TCMBANKIN046597
Etcm Ingredient
(2S)-5-Hydroxy-7-methoxy-8-[(E)-3-oxo-1-butenyl] flavanone
Itcmdb Generated
ITX-INGREDIENT-D0B41CD0410B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18O5/c1-12(21)8-9-14-18(24-2)11-16(23)19-15(22)10-17(25-20(14)19)13-6-4-3-5-7-13/h3-9,11,17,23H,10H2,1-2H3/b9-8+/t17-/m0/s1
Mol Wt
338.359
Smiles
CC(=O)C=CC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)OC
Mol Log P
3.709500000000004
In Ch Ikey
GAGKUHAKUBMORD-IJDCCNJMSA-N
Mol2 Path
/TCM_database/2007_3d_all/10430.mol2
Reference
4718, 5038
Num Hdonors
1
Drug Likeness
0.86
Num Hacceptors
5
Isomeric Smiles
CC(=O)/C=C/C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC
Canonical Smiles
CC(=O)C=CC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)OC
Herb Alias Names
CHEBI:66031(2S)-5-hydroxy-7-methoxy-8-[(1E)-3-oxobut-1-en-1-yl]-2-phenyl-2,3-dihydro-4H-chromen-4-one(2S)-5-hydroxy-7-methoxy-8-[(E)-3-oxobut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one(2s)-5-hydroxy-7-methoxy-8-((e)-3-oxo-1-butenyl)flavanone(2S)-5-hydroxy-7-methoxy-8-((E)-3-oxobut-1-enyl)-2-phenyl-2,3-dihydrochromen-4-one(2S)-5-hydroxy-7-methoxy-8-((1E)-3-oxobut-1-en-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-oneHMOBF CPDCHEMBL454068Q27134535
Molecular Weight
338.120
Molecular Weight
338.4 g/mol
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.860