ITCMDBv1
IngredientID 17693

Morachalcone a

C20H20O5

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17693
Core Entity Id
22837
Source Entity Count
1
Preferred Name
Morachalcone a
Name En
Pubchem Id
9862769
Smiles Canonical
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C
Molecular Formula
C20H20O5
Molecular Weight
340.3750
Inchikey
NXBYIJSAISXPKJ-WEVVVXLNSA-N
Inchi
InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C
Cas Id
76472-88-3
Ob Score
1.3607
Mol Logp
3.9138
Num H Donors
4
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.3760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Morachalcone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-(2,4-Dihydroxyphenyl)Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morachalcone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morachalcone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morachalcone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
morachalcone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
76472-88-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
76472-88-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174576
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174576
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465880
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465880
Role
alias
Source
HERB_v2
Preferred
No
Name
KRR4CUV7BP
Role
alias
Source
itcmdb_public
Preferred
No
Name
KRR4CUV7BP
Role
alias
Source
HERB_v2
Preferred
No
Name
MorachalconeA
Role
alias
Source
itcmdb_public
Preferred
No
Name
MorachalconeA
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6818973
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6818973
Role
alias
Source
itcmdb_public
Preferred
No
Name
morachalcone a
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;2,4,2',4'-tetrahydroxy-3'-prenylchalcone
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(E)-1-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-(2,4-Dihydroxyphenyl)Prop-2-En-1-One(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one76472-88-3CHEBI:174576CHEMBL465880KRR4CUV7BPMorachalconeASCHEMBL6818973(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;2,4,2',4'-tetrahydroxy-3'-prenylchalcone

Cross References

Trusted external identifiers retained for this final record.

Cas
76472-88-3
Herb
HBIN024595HBIN035717HBIN004188
Npass
NPC162612
Tcmid
2113538443
Tcmsp
MOL004881
Sym Map
SMIT06727SMIT25482
Tcm Id
2567
Pub Chem
986276969906284
Tcmbank
TCMBANKIN001641TCMBANKIN058788
Itcmdb Generated
ITX-INGREDIENT-6668E8D604FC

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
Mol Wt
340.375
Cas Id
76472-88-3
Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C
Mol Log P
3.913800000000004
Version
v1,v2v2
In Ch Ikey
NXBYIJSAISXPKJ-WEVVVXLNSA-N
Ob Score
1.3606956611.361
Suppress
0
Num Hdonors
4
Drug Likeness
0.376
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C
Molecule Weight
340.4
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C
Herb Alias Names
MORACHALCONE A76472-88-3CHEMBL465880(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-oneMorachalconeA(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-oneKRR4CUV7BPSCHEMBL6818973CHEBI:174576
Molecular Weight
340.37
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
5