ITCMDBv1
IngredientID 2636

Dfv

C15H12O4

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 2Herb: 12Ingredient: 1Reference: 3Target: 12Links: 29
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2636
Core Entity Id
6118
Source Entity Count
1
Preferred Name
Dfv
Name En
Pubchem Id
114829
Smiles Canonical
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21
Molecular Formula
C15H12O4
Molecular Weight
256.2570
Inchikey
FURUXTVZLHCCNA-AWEZNQCLSA-N
Inchi
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
Cas Id
578-86-9
Ob Score
32.7627
Mol Logp
2.8043
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8230
Polar Surface Area
66.7500
Molecular Volume
194.8200
Alogp
2.6150

Names

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

Name
Dfv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dfv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dfv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Liquiritigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liquiritigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liquiritigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Liquiritigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
朝鲜淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN YIN YANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glycyrrhiza uralensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Epimedium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Glycyrrhizae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-liquiritigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-liquiritigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-liquiritigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-liquiritigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',7-Dihydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-Dihydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-DEOXYFLAVANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-DEOXYFLAVANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
578-86-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
578-86-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
LIQUIRTIGENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
LIQUIRTIGENIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menerba
Role
alias
Source
HERB_v2
Preferred
No
Name
Menerba
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(2S)-liquiritigenin;liquiritigenin;DFV
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
16006-91-0
Role
alias
Source
TCMBank
Preferred
No
Name
17002-53-8
Role
alias
Source
TCMBank
Preferred
No
Name
2885-30-5
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
7,4'-Dihydroxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LICLD
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-23291
Role
alias
Source
TCMBank
Preferred
No
Name
C09762
Role
alias
Source
TCMBank
Preferred
No
Name
N1793
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-11167
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00985403
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC519174
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Liquiritigenin朝鲜淫羊藿甘草CHAO XIAN YIN YANG HUOGlycyrrhiza uralensisKorean EpimediumRadix Glycyrrhizae(-)-liquiritigenin(2S)-liquiritigenin(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one4',7-Dihydroxyflavanone5-DEOXYFLAVANONE578-86-97-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-oneLIQUIRTIGENINMenerba13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal(2S)-liquiritigenin;liquiritigenin;DFV(2R)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-chromanone(2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one16006-91-017002-53-82885-30-54H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-7,4'-DihydroxyflavanoneAC1LICLDAJ-23291C09762N1793STOCK1N-11167ZINC00985403ZINC519174

Cross References

Trusted external identifiers retained for this final record.

Cas
578-86-9
Herb
HBIN006534HBIN023519HBIN006815HBIN033376
Npass
NPC147686NPC151898
Tcmid
3569712902
Tcmsp
MOL001792MOL004941
Sym Map
SMIT04150SMIT06773SMIT16317
Tcm Id
10759108181081913112149461538715388154821584915850158571585816845183271832818329203032030420305203062294722948229492295022951229522927
Pub Chem
1148291889
Tcmbank
TCMBANKIN037544TCMBANKIN052834TCMBANKIN015161TCMBANKIN058536
Etcm Ingredient
4',7-Dihydroxyflavanone
Itcmdb Generated
ITX-INGREDIENT-06C6E53FE261ITX-INGREDIENT-24301A7D656CITX-INGREDIENT-036186D2C35EITX-INGREDIENT-3A571CE6F5EF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.11583
Jx
1.90201
Jy
1.97618
Bic
0.64813
Cic
1.13209
Phi
2.90758
Sic
0.73349
Log D
2.598
Sc 0
19
Sc 1
21
Sc 2
30
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.615
Chi 0
13.4054
Chi 1
9.13103
Chi 2
8.57087
In Ch I
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
Mol Wt
256.257
Pmi X
85.2685.7253
Cas Id
578-86-9
Energy
37.1437.59
Sc 3 C
7
Sc 3 P
39
Smiles
c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c([H])c1[H]c1([H])c([H])c(C(=O)C([H])([H])[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c([H])c1O[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.44913
Chi 3 P
7.04153
Chi V 0
10.0368
Chi V 1
5.95104
Chi V 2
4.50578
C Count
15
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
3.02958
Mol Log P
2.804300000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.735
Chi 3 Ch
0
Dipole X
-0.72373.41766
Dipole Y
-2.793144.38782
Dipole Z
-0.427220.42481
Iac Mean
1.41797
In Ch Ikey
FURUXTVZLHCCNA-AWEZNQCLSA-N
Is Chiral
0
Ob Score
32.7627237532.76371.123
Suppress
0
Tcm Name
朝鲜淫羊藿甘草
Admet Bbb
-0.419
Chi V 3 C
0.53189
Chi V 3 P
3.17049
Es Sum D O
12.036
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
43.9572
Jurs Rasa
0.629810.63219
Jurs Rncg
0.222740.22281
Jurs Rncs
11.650211.7424
Jurs Rpcg
0.2852
Jurs Rpcs
1.997652.06653
Jurs Rpsa
0.36780.37018
Jurs Sasa
426.055430.562
Jurs Tasa
268.336272.2
Jurs Tpsa
157.719158.362
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
72.15772.2323
Shadow Xz
41.393641.4337
Shadow Yz
24.760724.9636
Shadow Nu
3.461843.46298
Tcm Name2
CHAO XIAN YIN YANG HUOGlycyrrhiza uralensis
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/liquiritigenin.mol2/TCM_database/2003_3d_all/4937.mol2
Reference
2, 458, 658, 660, 1521
Chi V 3 Ch
0
Dipole Mag
4.434244.46757
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
18.703
Es Sum Ss O
5.746
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0459
Kappa 2 Am
4.58612
Kappa 3 Am
2.28725
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.046
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.948
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.015
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
-294.181-296.273
Jurs Dpsa 3
65.67566.0181
Jurs Fnsa 1
0.844050.84523
Jurs Fnsa 2
-1.36727-1.36919
Jurs Fnsa 3
-0.14151-0.14239
Jurs Fpsa 1
0.154760.15594
Jurs Fpsa 2
0.091140.09184
Jurs Fpsa 3
0.011760.01182
Jurs Pnsa 1
360.118363.418
Jurs Pnsa 2
-583.347-588.692
Jurs Pnsa 3
-60.6633-60.9247
Jurs Ppsa 1
65.936767.1443
Jurs Ppsa 3
5.011735.09345
Jurs Wnsa 1
153.43156.474
Jurs Wnsa 2
-248.538-253.468
Jurs Wnsa 3
-25.8459-26.2319
Jurs Wpsa 1
28.092628.9098
Jurs Wpsa 3
2.135272.19304
Num Pi Bonds
0
Tcm Name En
Korean EpimediumRadix Glycyrrhizae
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.252
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.387
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.615
Admet Ext Ppb
-3.89271
Drug Likeness
0.823
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
0
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
17
Organic Count
19
Rad Of Gyration
3.200333.2019
Shadow Xyfrac
0.603240.60519
Shadow Xzfrac
0.749280.75
Shadow Yzfrac
0.718180.72272
Strain Energy
33.4434.31
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
256.074
Molecular Sasa
428.08
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.824913.8359
Shadow Ylength
8.626398.65211
Shadow Zlength
3.992183.99667
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
Molecular Savol
380.931
Molecule Weight
256.27
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.731991
Admet Solubility
-3.234
Canonical Smiles
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
Herb Alias Names
578-86-94',7-Dihydroxyflavanone(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one5-DEOXYFLAVANONE(2S)-liquiritigeninMenerba(-)-liquiritigeninLIQUIRTIGENIN7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one
Minimized Energy
2.834.15
Molecular Weight
256.070
Molecular Volume
194.82199.28
Molecular Weight
256.253
Molecule Formula
C15H12O4
Num Macro Chains
0
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.701
Admet Ext Hepatotoxic
-3.21923
Admet Unknown Alog P98
0
Molecular Surface Area
239.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.7566.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.281
Admet Ext Ppb Applicability#Md
9.860449.86059
Fda Maximum Daily Dose (Fdamdd)
0.695
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3535
Admet Ext Ppb Applicability#Mdpvalue
0.9332970.933325
Molecular Fractional Polar Surface Area
0.278
Admet Ext Hepatotoxic Applicability#Md
9.25834
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001354
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.332202
Quantitative Estimate Of Drug Likeness（Qed）
0.823