ITCMDBv1
IngredientID 51607

Trihydroxychalcone

C15H12O4

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Herb: 12Ingredient: 1Reference: 12Target: 22Links: 48
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
51607
Core Entity Id
94618
Source Entity Count
1
Preferred Name
Trihydroxychalcone
Name En
Pubchem Id
12883590
Smiles Canonical
O=C(/C=C\c1ccc(O)cc1)c1ccc(O)cc1O
Molecular Formula
C15H12O4
Molecular Weight
256.2570
Inchikey
DXDRHHKMWQZJHT-FPYGCLRLSA-N
Inchi
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
Isomeric Smiles
C1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O)O
Cas Id
961-29-5
Ob Score
1.8586
Mol Logp
2.6995
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.5830
Polar Surface Area
77.7500
Molecular Volume
188.9900
Alogp
2.9750

Names

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

Name
(E)-1-(2,6-Dihydroxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2',4',4-Trihydroxychalcone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoliquiritigenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-(2,6-Dihydroxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',4',4-trihydroxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',4',4-trihydroxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',4,4'-trihydroxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,4'-Trihydroxychalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,4'-Trihydroxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoliquiritigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trihydroxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trihydroxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoliquiritigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoliquiritigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
泽漆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
绢毛黄檀; 胡葱; 云南甘草; 驴豆; 牙买加樱桃; 岭南槐树; 毒灰毛豆; 甘草; 龙血树; 斯特文黄檀; 胀果甘草; 光果甘草; 回回豆; 刺槐花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glycyrrhiza glabra
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JUAN MAO HUANG TAN; HU CONG; YUN NAN GAN CAO; LV DOU; YA MAI JIA YING TAO; LING NAN HUAI SHU; DU HUI MAO DOU; HUI HUI DOU; GAN CAO; LONG XUE SHU; SI TE WEN HUANG TAN; ZHANG GUO GAN CAO; GUANG GUO GAN CAO; CI HUAI HUA;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Dalbergia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Euphorbia helioscopia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Glycyrrhizae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sericeous-leaf Rosewood; Shallot; Yunnan Licorice; Jamaica Cherry*; Tomentose Sophora; Toxic Tephrosia*; Common Sainfoin; Gram Chickpea;Ural Licorice; Dragontree; Ural Licorice; Stevenson Rosewood*; Inflated Licorice; BIack Locust FIower; Black Locust Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2,4,4'-Trihydroxychalcone
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2,4,4'-Trihydroxychalcone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-3-(2,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-08-00-00707 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
13745-20-5
Role
alias
Source
TCMBank
Preferred
No
Name
163121-02-6
Role
alias
Source
TCMBank
Preferred
No
Name
163121-02-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
2',4',4-Trihydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4,4'-Trihydroxychalcone
Role
alias
Source
TCMBank
Preferred
No
Name
2',4,4'-Trihydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,4'-TRIHYDROXY BENZALACETOPHENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,4'-TRIHYDROXY BENZALACETOPHENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,4'-Trihydroxy-trans-chalcone
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4,4'-Trihydroxy-trans-chalcone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,4'-Trihydroxychalone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,4'-Trihydroxychalone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,2',4'-Trihydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,2',4'-Trihydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,2′,4′-Trihydroxychalcone
Role
alias
Source
TCMBank
Preferred
No
Name
6'-deoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6'-deoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
83616-07-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
83616-07-3
Role
alias
Source
HERB_v2
Preferred
No
Name
961-29-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
961-29-5
Role
alias
Source
HERB_v2
Preferred
No
Name
961-29-5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT153
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT153
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O7G44
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O7G44
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000047
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS035379
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylophenone, 2',4'-dihydroxy-3-(p-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50027484
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50027484
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1914295
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003411
Role
alias
Source
TCMBank
Preferred
No
Name
C08650
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7676
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1395334
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1395334
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL3335591
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3335591
Role
alias
Source
SymMap_v2
Preferred
No
Name
CMLD3_000056
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-3041
Role
alias
Source
TCMBank
Preferred
No
Name
Chalcone, 2',4,4'-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalcone, 2',4,4'-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalcone, 2',4,4'-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID301003600
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301003600
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006858
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 237-316-5
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100681
Role
alias
Source
TCMBank
Preferred
No
Name
GU 17
Role
alias
Source
itcmdb_public
Preferred
No
Name
GU 17
Role
alias
Source
TCMBank
Preferred
No
Name
GU 17
Role
alias
Source
HERB_v2
Preferred
No
Name
HCC
Role
alias
Source
TCMBank
Preferred
No
Name
I159_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
I3766_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3
Role
alias
Source
TCMBank
Preferred
No
Name
Isoliquiritigenin
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001802
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000625
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003193
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005761
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002631
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002232
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000625
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-I-3766
Role
alias
Source
SymMap_v2
Preferred
No
Name
Lopac-I-3766
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000681
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001326
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00049007
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00049007
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000438943
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015556-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00015556-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090504-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090504-03
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11346790
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11346790
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1695380
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL1695380
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066751.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112969
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000949
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504200
Role
alias
Source
TCMBank
Preferred
No
Name
ST5309279
Role
alias
Source
TCMBank
Preferred
No
Name
SY048111
Role
alias
Source
HERB_v2
Preferred
No
Name
SY048111
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000762
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000875
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001656
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001756
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000612
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000145
Role
alias
Source
TCMBank
Preferred
No
Name
VDYSHUXENHRSOO-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
VDYSHUXENHRSOO-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC3869607
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC3869607
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5037499
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC5037499
Role
alias
Source
TCMBank
Preferred
No
Name
isoliquiritigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
isoliquiritigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
isoliquritigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-1-(2,6-Dihydroxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One2',4',4-TrihydroxychalconeIsoliquiritigenin2',4,4'-trihydroxychalcone2,4,4'-Trihydroxychalcone泽漆甘草知母绢毛黄檀; 胡葱; 云南甘草; 驴豆; 牙买加樱桃; 岭南槐树; 毒灰毛豆; 甘草; 龙血树; 斯特文黄檀; 胀果甘草; 光果甘草; 回回豆; 刺槐花降香GAN CAOGlycyrrhiza glabraJUAN MAO HUANG TAN; HU CONG; YUN NAN GAN CAO; LV DOU; YA MAI JIA YING TAO; LING NAN HUAI SHU; DU HUI MAO DOU; HUI HUI DOU; GAN CAO; LONG XUE SHU; SI TE WEN HUANG TAN; ZHANG GUO GAN CAO; GUANG GUO GAN CAO; CI HUAI HUA;Anemarrhena asphodeloidesDalbergiaEuphorbia helioscopiaRadix GlycyrrhizaeSericeous-leaf Rosewood; Shallot; Yunnan Licorice; Jamaica Cherry*; Tomentose Sophora; Toxic Tephrosia*; Common Sainfoin; Gram Chickpea;Ural Licorice; Dragontree; Ural Licorice; Stevenson Rosewood*; Inflated Licorice; BIack Locust FIower; Black Locust FlowerUral Licorice(2E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one(2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-2,4,4'-Trihydroxychalcone(E)-3-(2,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one(E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one(Z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one1-08-00-00707 (Beilstein Handbook Reference)13745-20-5163121-02-62,4,4'-TRIHYDROXY BENZALACETOPHENONE2,4,4'-Trihydroxy-trans-chalcone2,4,4'-Trihydroxychalone2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)-2-propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one4,2',4'-Trihydroxychalcone4,2′,4′-Trihydroxychalcone6'-deoxychalcone83616-07-3961-29-5AC1NT153AC1O7G44ACon1_000047AIDS035379Acrylophenone, 2',4'-dihydroxy-3-(p-hydroxyphenyl)-BDBM50027484BRN 1914295BSPBio_003411C08650CCRIS 7676CHEMBL1395334CHEMBL3335591CMLD3_000056CPD-3041Chalcone, 2',4,4'-trihydroxy-DTXSID301003600DivK1c_006858EINECS 237-316-5EU-0100681GU 17HCCI159_SIGMAI3766_SIGMAInChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3KBio1_001802KBio2_000625KBio2_003193KBio2_005761KBio3_002631KBioGR_002232KBioSS_000625Lopac-I-3766Lopac0_000681MEGxp0_001326MFCD00049007MLS000438943NCGC00015556-01NCGC00090504-01NCGC00090504-03SCHEMBL11346790SCHEMBL1695380SDCCGMLS-0066751.P001SMR000112969SPBio_000949SPECTRUM1504200ST5309279SY048111SpecPlus_000762Spectrum2_000875Spectrum3_001656Spectrum4_001756Spectrum5_000612Spectrum_000145VDYSHUXENHRSOO-UHFFFAOYSA-NZINC3869607ZINC503749913.补虚药(60-62)2.清热药(64-64)4.利水渗湿药(27-27)7.止血药(25-26)dampness-resolving medicinalheat-clearing medicinalhemostatic medicinaltonifying and replenishing medicinal1.利水消肿药(11-11)1.清热泻火药(13-13)1.补气药(15-15)2.化瘀止血药(5-5)heat-clearing and fire-purging medicinalqi-tonifying medicinalstasis-resolving hemostatic medicinalwater-draining and swelling-dispersing medicinalisoliquritigenin苦蔘Sophora flavescens2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
961-29-5
Hit
C0152
Herb
HBIN004213HBIN004214HBIN024601HBIN030896HBIN048715
Npass
NPC115159NPC158222NPC19174NPC26801
Tcmid
115012167840159
Tcmsp
MOL000436MOL001789MOL006603
Sym Map
SMIT00122SMIT03038SMIT08195SMIT18005SMIT20440
Tcm Id
106581065910660131781317913180201053400
Pub Chem
1288359050570775322052638278
Tcmbank
TCMBANKIN009727TCMBANKIN018865TCMBANKIN028974TCMBANKIN040171TCMBANKIN044306TCMBANKIN052672TCMBANKIN057465TCMBANKIN058192TCMBANKIN021843
Etcm Ingredient
(E)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one2',4,4'-trihydroxychalcone2,4,4'-Trihydroxychalconeisoliquiritigeninisoliquritigenin
Itcmdb Generated
ITX-INGREDIENT-19B28DA6E06AITX-INGREDIENT-1FA12A2B5544ITX-INGREDIENT-346825E42931ITX-INGREDIENT-3F5739C3F430ITX-INGREDIENT-54E97CD806A3ITX-INGREDIENT-5AB23C3C8B37ITX-INGREDIENT-8C9BA60805FFITX-INGREDIENT-BE34819FCBDBITX-INGREDIENT-CD51BFC5E021ITX-INGREDIENT-EDA2B6397A28ITX-INGREDIENT-039521458E17ITX-INGREDIENT-DC9D1540A4D2

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.97083
Jx
2.132052.1369
Jy
2.194522.20022
Bic
0.61797
Cic
1.27708
Phi
3.86783
Sic
0.69936
Log D
2.582.8592.949
Sc 0
19
Sc 1
20
Sc 2
27
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.975
Chi 0
13.8281
Chi 1
9.05855
Chi 2
8.230178.23989
In Ch I
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+InChI=1S/C15H12O4/c16-11-7-4-10(5-8-11)6-9-14(19)15-12(17)2-1-3-13(15)18/h1-9,16-18H/b9-6+InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H
Mol Wt
256.2569999999999256.257
Pmi X
60.072960.105862.963565.65973.41774.2994
Energy
27.1727.5929.9834.2535.836.94
Sc 3 C
6
Sc 3 P
32
Smiles
C([H])(=C([H])/c1c([H])c([H])c(O[H])c([H])c1[H])/C(c2c(O[H])c([H])c(O[H])c([H])c2[H])=OC([H])(=C([H])\c1c([H])c([H])c(O[H])c([H])c1[H])/C(c2c([H])c([H])c(O[H])c([H])c2O[H])=OC1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)Oc1(O[H])c([H])c(O[H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c1[H]c1(O[H])c([H])c([H])c(C(=O)\C([H])=C([H])/c2c([H])c([H])c(O[H])c([H])c2[H])c(O[H])c1[H]c1(O[H])c([H])c([H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c(O[H])c1[H]c1([H])c([H])c(C(=O)\C([H])=C([H])/c2c(O[H])c([H])c(O[H])c([H])c2[H])c([H])c([H])c1O[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.382081.38896
Chi 3 P
6.394446.46719
Chi V 0
9.94604
Chi V 1
5.59502
Chi V 2
3.987573.99056
C Count
15
Kappa 1
15.39
Kappa 2
7.1358
Kappa 3
4.5
Mol Log P
2.6995000000000012.699500000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
72.034
Chi 3 Ch
0
Dipole X
-0.219760.6631.915562.008722.450982.48525
Dipole Y
-1.27896-1.96792-2.69484-3.560611.031971.19355
Dipole Z
-0.00005-0.00040.000290.000480.000650.00122
Iac Mean
1.41797
In Ch Ikey
DXDRHHKMWQZJHT-FPYGCLRLSA-NRRDVFNRGHCRJJQ-RMKNXTFCSA-NVDYSHUXENHRSOO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.8586471.8586473641.85985.32179885.3217982387.508
Suppress
0
Tcm Name
泽漆甘草知母绢毛黄檀; 胡葱; 云南甘草; 驴豆; 牙买加樱桃; 岭南槐树; 毒灰毛豆; 甘草; 龙血树; 斯特文黄檀; 胀果甘草; 光果甘草; 回回豆; 刺槐花降香
Admet Bbb
-0.496
Chi V 3 C
0.439210.44094
Chi V 3 P
2.567022.5801
Es Sum D O
11.80811.839
Es Sum T N
0
E Adj Equ
228.397
E Adj Mag
310.764
Hba Count
1
Hbd Count
3
Iac Total
43.9572
Jurs Rasa
0.599780.608970.611540.614870.623230.62544
Jurs Rncg
0.211430.211490.21547
Jurs Rncs
10.874111.0111.058411.220611.239711.285
Jurs Rpcg
0.399770.42277
Jurs Rpcs
2.896642.99323.089753.16548
Jurs Rpsa
0.374550.376760.385120.388450.391020.40021
Jurs Sasa
430.555434.821438.527443.474444.998446.287
Jurs Tasa
263.022268.336270.992271.959272.683272.925
Jurs Tpsa
162.219162.862170.791173.362174.005175.505
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
74.510574.67774.71374.741674.839975.1436
Shadow Xz
43.001143.159243.214743.272843.33243.6455
Shadow Yz
19.011619.025219.152919.574519.584119.7316
Shadow Nu
4.487634.500174.51584.517054.518934.55194
Tcm Name2
GAN CAOGlycyrrhiza glabraJUAN MAO HUANG TAN; HU CONG; YUN NAN GAN CAO; LV DOU; YA MAI JIA YING TAO; LING NAN HUAI SHU; DU HUI MAO DOU; HUI HUI DOU; GAN CAO; LONG XUE SHU; SI TE WEN HUANG TAN; ZHANG GUO GAN CAO; GUANG GUO GAN CAO; CI HUAI HUA;
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/2,4,4'-trihydroxychalcone.mol2/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/2',4',4-trihydroxychalcone.mol2/TCM_database/2003_3d_all/4446.mol2/TCM_database/2003_3d_all/8551.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽漆/Structure/3D/2',4,4'-trihydroxychalcone.mol2/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/isoliquiritigenin.mol2
Reference
2, 6, 658, 660, 4470, 4696, 4718, 5038, 50556
Chi V 3 Ch
0
Dipole Mag
1.055112.756992.76462.775192.812054.04317
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
27.81427.822
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1685
Kappa 2 Am
5.58066
Kappa 3 Am
3.3549
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.00910.159
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.6610.822
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.782.895
Es Sum Dss C
-0.244-0.37
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-360.512-364.253-364.295-368.485-374.472-375.761
Jurs Dpsa 3
68.330668.7570.675171.996972.047272.1557
Jurs Fnsa 1
0.910680.918660.91890.920130.920750.92098
Jurs Fnsa 2
-1.5254-1.56775-1.56817-1.57028-1.57133-1.57172
Jurs Fnsa 3
-0.15033-0.15084-0.15229-0.15381-0.15451-0.15641
Jurs Fpsa 1
0.079010.079240.079860.081090.081330.08931
Jurs Fpsa 2
0.037150.037260.037550.038130.038240.03916
Jurs Fpsa 3
0.007070.007630.007640.007770.007780.00786
Jurs Pnsa 1
395.534399.558403.506403.864409.735411.024
Jurs Pnsa 2
-675.002-676.472-681.87-688.608-699.238-701.438
Jurs Pnsa 3
-64.9447-65.3652-67.5361-68.5895-68.6395-68.7526
Jurs Ppsa 1
35.021335.262839.6103
Jurs Ppsa 3
3.139033.384813.385843.403063.40743.40771
Jurs Wnsa 1
170.299173.736176.949179.103182.331183.435
Jurs Wnsa 2
-290.626-296.491-299.998-301.974-311.159-313.043
Jurs Wnsa 3
-27.9623-28.4221-29.9505-30.0784-30.5948-30.6329
Jurs Wpsa 1
15.078615.33315.357815.691915.737317.5661
Jurs Wpsa 3
1.392081.457791.471781.494241.514351.52081
Num Pi Bonds
0
Tcm Name En
Anemarrhena asphodeloidesDalbergiaEuphorbia helioscopiaRadix GlycyrrhizaeSericeous-leaf Rosewood; Shallot; Yunnan Licorice; Jamaica Cherry*; Tomentose Sophora; Toxic Tephrosia*; Common Sainfoin; Gram Chickpea;Ural Licorice; Dragontree; Ural Licorice; Stevenson Rosewood*; Inflated Licorice; BIack Locust FIower; Black Locust FlowerUral Licorice
Level1 Name
13.补虚药(60-62)2.清热药(64-64)4.利水渗湿药(27-27)7.止血药(25-26)
Level2 Name
1.利水消肿药(11-11)1.清热泻火药(13-13)1.补气药(15-15)2.化瘀止血药(5-5)
Admet Psa 2 D
79.747
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
2.976
Admet Ext Ppb
-1.27628-1.37472-3.13477
Drug Likeness
0.583
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.423583.474333.539793.574973.591773.73364
Shadow Xyfrac
0.656860.657210.657550.66250.673920.67427
Shadow Xzfrac
0.826830.828280.829050.82972
Shadow Yzfrac
0.771770.774770.774850.77777
Strain Energy
29.4229.5129.629.9630.731.3
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
256.074
Molecular Sasa
443.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.263715.313115.359115.362915.365115.4802
Shadow Ylength
7.212827.216397.297367.401627.405387.4869
Shadow Zlength
3.400163.400233.400773.401273.402023.40276
Level1 Name En
dampness-resolving medicinalheat-clearing medicinalhemostatic medicinaltonifying and replenishing medicinal
Level2 Name En
heat-clearing and fire-purging medicinalqi-tonifying medicinalstasis-resolving hemostatic medicinalwater-draining and swelling-dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O)OC1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC1=CC(=CC=C1C(=O)C=CC2=C(C=C(C=C2)O)O)O
Molecular Savol
396.689
Molecule Weight
256.27
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.74208-3.47873
Admet Solubility
-2.734-2.736
Canonical Smiles
C1=CC(=C(C(=C1)O)C(=O)C=CC2=CC=C(C=C2)O)OC1=CC(=CC=C1C(=O)C=CC2=C(C=C(C=C2)O)O)OC1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
Herb Alias Names
83616-07-33-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one2,4,4'-TRIHYDROXY BENZALACETOPHENONE2,4,4'-TrihydroxychaloneVDYSHUXENHRSOO-UHFFFAOYSA-NDTXSID301003600MFCD00049007SY048111
Minimized Energy
-1.32-2.34-2.374.836.26.24
Molecular Weight
256.070
Molecular Volume
188.99189.33191.05191.73
Molecular Weight
256.25256.25 g/mol256.253
Molecule Formula
C15H12O4
Num Macro Chains
0
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.178-3.207
Admet Ext Hepatotoxic
-1.3006-3.08245
Admet Unknown Alog P98
0
Molecular Surface Area
254.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.7577.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.338
Admet Ext Ppb Applicability#Md
11.157811.162
Fda Maximum Daily Dose (Fdamdd)
0.1840.3010.532
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.260578.2645
Admet Ext Ppb Applicability#Mdpvalue
0.4034470.405535
Molecular Fractional Polar Surface Area
0.3050.306
Admet Ext Hepatotoxic Applicability#Md
8.525228.52545
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.678630.680107
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.6931960.693302
Quantitative Estimate Of Drug Likeness（Qed）
0.583