ITCMDBv1
IngredientID 17695

(e)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one

C20H18O4

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Herb: 1Ingredient: 1Target: 16Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17695
Core Entity Id
22839
Source Entity Count
1
Preferred Name
(e)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Name En
Pubchem Id
10881804
Smiles Canonical
CC1(C=CC2=C(O1)C=CC(=C2)C=CC(=O)C3=C(C=C(C=C3)O)O)C
Molecular Formula
C20H18O4
Molecular Weight
322.3600
Inchikey
TUHJQMZJOMZXJO-XVNBXDOJSA-N
Inchi
InChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)C
Cas Id
Ob Score
39.6169
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
(E)-1-(2,4-Dihydroxyphenyl)-3-(2,2-Dimethylchromen-6-Yl)Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethyl-6-chromenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
155233-19-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
155233-19-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50441631
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50441631
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184832
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL561840
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL561840
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kanzonol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Kanzonol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120076
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120076
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethyl-6-chromenyl)prop-2-en-1-one155233-19-5BDBM50441631CHEBI:184832CHEMBL561840Kanzonol BLMPK12120076黄甘草HUANG GAN CAOYellow Licorice

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024597HBIN032059
Npass
NPC235239
Tcmid
12145
Tcmsp
MOL004815
Sym Map
SMIT06665
Pub Chem
10881804
Tcmbank
TCMBANKIN033656TCMBANKIN042133
Etcm Ingredient
(E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-7AA9022FA052

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+
Mol Wt
322.36
Mol Log P
4.178100000000003
Version
v1,v2
In Ch Ikey
TUHJQMZJOMZXJO-XVNBXDOJSA-N
Ob Score
39.61685539.6168553739.617
Suppress
0
Tcm Name
黄甘草
Tcm Name2
HUANG GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/12149.mol2
Reference
2431
Num Hdonors
2
Tcm Name En
Yellow Licorice
Drug Likeness
0.657
Num Hacceptors
4
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)C
Molecule Weight
322.38
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C=CC(=O)C3=C(C=C(C=C3)O)O)C
Herb Alias Names
Kanzonol BCHEMBL561840CHEBI:184832BDBM50441631LMPK12120076155233-19-5
Molecular Weight
322.120
Molecular Weight
322.38
Molecular Formula
C20H18O4
Molecular Formula
C20H18O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.796
Quantitative Estimate Of Drug Likeness（Qed）
0.657