ITCMDBv1
IngredientID 3129

3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one

C20H20O5

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3129
Core Entity Id
6665
Source Entity Count
1
Preferred Name
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one
Name En
Pubchem Id
11473265
Smiles Canonical
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C
Molecular Formula
C20H20O5
Molecular Weight
340.3750
Inchikey
VPFUWHKTPYPNGT-UHFFFAOYSA-N
Inchi
InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C
Cas Id
8001-56-7
Ob Score
2.3148
Mol Logp
3.8031
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.5820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-(3,4-Dihydroxyphenyl)-1-(5-Hydroxy-2,2-Dimethylchromen-6-Yl)Propan-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(3,4-Dihydroxyphenyl)-1-(5-Hydroxy-2,2-Dimethylchromen-6-Yl)Propan-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
255831-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
255831-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2DZ0T25OEG
Role
alias
Source
HERB_v2
Preferred
No
Name
2DZ0T25OEG
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']dihydrochalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']dihydrochalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-6-chromenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL181576
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL181576
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotin
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotin (chalcone)
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotin (chalcone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120457
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120457
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2DZ0T25OEG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2DZ0T25OEG
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-255831-48-22DZ0T25OEG3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']dihydrochalcone3-(3,4-Dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-1-propanone3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-6-chromenyl)propan-1-one3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)propan-1-oneCHEMBL181576CrotinCrotin (chalcone)LMPK12120457UNII-2DZ0T25OEG

Cross References

Trusted external identifiers retained for this final record.

Cas
8001-56-7
Herb
HBIN007116
Tcmsp
MOL001628
Sym Map
SMIT04013
Pub Chem
11473265
Tcmbank
TCMBANKIN022517
Etcm Ingredient
3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one
Itcmdb Generated
ITX-INGREDIENT-8F74BB217F64

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3
Mol Wt
340.375
Cas Id
8001-56-7
Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C
Mol Log P
3.803100000000003
Version
v1,v2
In Ch Ikey
VPFUWHKTPYPNGT-UHFFFAOYSA-N
Ob Score
2.3148028052.3148032.315
Suppress
0
Num Hdonors
3
Drug Likeness
0.582
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C
Molecule Weight
340.4
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C
Herb Alias Names
CrotinCrotin (chalcone)2DZ0T25OEGUNII-2DZ0T25OEG255831-48-21-Propanone, 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3,4-Dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-1-propanone3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']dihydrochalconeCHEMBL181576LMPK12120457
Molecular Weight
340.130
Molecular Weight
340.4 g/mol
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.844
Quantitative Estimate Of Drug Likeness（Qed）
0.582