ITCMDBv1
IngredientID 38745

1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

C20H18O4

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Relationship Network

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Herb: 2Ingredient: 1Target: 10Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38745
Core Entity Id
67511
Source Entity Count
1
Preferred Name
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Name En
Pubchem Id
3662729
Smiles Canonical
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
Molecular Formula
C20H18O4
Molecular Weight
322.3600
Inchikey
IQHPDUUSMBMDGN-UHFFFAOYSA-N
Inchi
InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
Cas Id
54676-48-1
Ob Score
5.1975
Mol Logp
4.1781
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.6570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-(5-Hydroxy-2,2-Dimethylchromen-6-Yl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-(5-Hydroxy-2,2-Dimethylchromen-6-Yl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-(4-hydroxycinnamoyl)-2,2-dimethylchromene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-6-(4-hydroxycinnamoyl)-2,2-dimethylchromene
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one5-hydroxy-6-(4-hydroxycinnamoyl)-2,2-dimethylchromene

Cross References

Trusted external identifiers retained for this final record.

Cas
54676-48-1
Herb
HBIN001683HBIN010546HBIN030474
Npass
NPC156590
Tcmid
3793537936
Tcmsp
MOL004981
Sym Map
SMIT06808
Pub Chem
36627295889042
Tcmbank
TCMBANKIN059488
Etcm Ingredient
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-08BA5A34DDDB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3
Mol Wt
322.3600000000001
Cas Id
54676-48-1
Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
Mol Log P
4.178100000000002
Version
v1,v2
In Ch Ikey
IQHPDUUSMBMDGN-UHFFFAOYSA-N
Ob Score
5.1975065.1975060085.198
Suppress
0
Num Hdonors
2
Drug Likeness
0.657
Num Hacceptors
4
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
Molecule Weight
322.38
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
Herb Alias Names
(2E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one5-hydroxy-6-(4-hydroxycinnamoyl)-2,2-dimethylchromene
Molecular Weight
322.120
Molecular Weight
322.35
Molecular Formula
C20H18O4
Molecular Formula
C20H18O4
Molecular Formula
C20H18O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.751
Quantitative Estimate Of Drug Likeness（Qed）
0.657