ITCMDBv1
IngredientID 27386

Neoisoliquiritin

C21H22O9

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Herb: 4Ingredient: 1Reference: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27386
Core Entity Id
33626
Source Entity Count
1
Preferred Name
Neoisoliquiritin
Name En
Pubchem Id
10364694
Smiles Canonical
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Molecular Formula
C21H22O9
Molecular Weight
418.3980
Inchikey
XQWFHGOIUZFQPJ-LXGDFETPSA-N
Inchi
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m0/s1
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O
Cas Id
Ob Score
21.1820
Mol Logp
0.1726
Num H Donors
6
Num H Acceptors
9
Num Rotatable Bonds
6
Drug Likeness
0.2840
Polar Surface Area
156.9100
Molecular Volume
314.1800
Alogp
1.0460

Names

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

Name
Neoisoliquiritigenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neoisoliquiritin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neoisoliquiritigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoisoliquiritigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoisoliquiritigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neoisoliquiritigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoisoliquiritin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoisoliquiritin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neoisoliquiritin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoisoliquiritin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neoisoliquiritigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鸡血藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
spatholobus stem
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3TQG647UAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
3TQG647UAN
Role
alias
Source
HERB_v2
Preferred
No
Name
59122-93-9
Role
alias
Source
HERB_v2
Preferred
No
Name
59122-93-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7014-39-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7014-39-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4749052
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4749052
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0018641
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0018641
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-56102
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56102
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2121
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2121
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoneoliquiritin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoneoliquiritin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120022
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12120022
Role
alias
Source
TCMBank
Preferred
No
Name
Neoisoliquiritine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoisoliquiritine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3TQG647UAN
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3TQG647UAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoliquiritigenin 4'-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
isoliquiritigenin 4'-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
neoisoliquiritin
Role
alias
Source
TCMBank
Preferred
No
Name
neoisoliquirtin
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Neoisoliquiritigenin甘草鸡血藤GAN CAOUral Licoricespatholobus stem(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-3TQG647UAN59122-93-97014-39-3CHEMBL4749052CS-0018641DA-56102HY-N2121IsoneoliquiritinLMPK12120022NeoisoliquiritineUNII-3TQG647UANisoliquiritigenin 4'-glucosideneoisoliquirtin8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036657HBIN036658HBIN036659
Npass
NPC57587
Tcmid
154062542330234
Tcmsp
MOL004943
Sym Map
SMIT00585SMIT25681
Tcm Id
2366
Pub Chem
103646941432742522524410532009273981690
Tcmbank
TCMBANKIN042768TCMBANKIN047783TCMBANKIN058193
Etcm Ingredient
Neoisoliquiritigenin
Itcmdb Generated
ITX-INGREDIENT-8959F8C37C74ITX-INGREDIENT-DF8DC5D11652

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.8729
Jx
1.63064
Jy
1.72178
Bic
0.72772
Cic
1.03398
Phi
7.08077
Sic
0.78927
Log D
1.02
Sc 0
30
Sc 1
32
Sc 2
45
Type
Other ingredients
Alog P
1.046
Chi 0
21.8361
Chi 1
14.2949
Chi 2
12.9779
In Ch I
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m0/s1InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
Mol Wt
418.3980000000001
Pmi X
164.849
Energy
32.44
Sc 3 C
11
Sc 3 P
58
Smiles
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)Oc1(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c([H])c(C(=O)\C([H])=C([H])\c3c([H])c([H])c(O[H])c([H])c3[H])c(O[H])c1[H]
Zagreb
154
37 Flag
37
Chi 3 C
2.21509
Chi 3 P
11.1526
Chi V 0
15.698
Chi V 1
9.11506
Chi V 2
6.78319
C Count
21
Kappa 1
24.6387
Kappa 2
11.2277
Kappa 3
6.2925
Mol Log P
0.17259999999999930.1725999999999998
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
104.465
Chi 3 Ch
0
Dipole X
-6.09356
Dipole Y
2.45885
Dipole Z
-0.48131
Iac Mean
1.49129
In Ch Ikey
XQWFHGOIUZFQPJ-LXGDFETPSA-NYNWXJFQOCHMPCK-CEQMJHIPSA-N
Is Chiral
0
Ob Score
21.18221.18214821.18214809
Suppress
0
Tcm Name
甘草鸡血藤
Chi V 3 C
0.84442
Chi V 3 P
4.65558
Es Sum D O
12.329
Es Sum T N
0
E Adj Equ
439.695
E Adj Mag
584.267
Hba Count
3
Hbd Count
6
Iac Total
77.5474
Jurs Rasa
0.52641
Jurs Rncg
0.11077
Jurs Rncs
4.41537
Jurs Rpcg
0.15846
Jurs Rpcs
1.18644
Jurs Rpsa
0.47358
Jurs Sasa
623.985
Jurs Tasa
328.476
Jurs Tpsa
295.509
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
114.908
Shadow Xz
68.1511
Shadow Yz
30.8491
Shadow Nu
4.50292
Tcm Name2
GAN CAO
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/15414.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/鸡血藤/3D/Neoisoliquiritigenin.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.58855
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
58.244
Es Sum Ss O
10.645
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.2205
Kappa 2 Am
9.55978
Kappa 3 Am
5.18494
Num Hdonors
6
Num Chains
9
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
10.024
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.453
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.79
Es Sum Dss C
-0.473
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
-403.713
Jurs Dpsa 3
127.896
Jurs Fnsa 1
0.82349
Jurs Fnsa 2
-2.92557
Jurs Fnsa 3
-0.18659
Jurs Fpsa 1
0.1765
Jurs Fpsa 2
0.21394
Jurs Fpsa 3
0.01838
Jurs Pnsa 1
513.849
Jurs Pnsa 2
-1825.51
Jurs Pnsa 3
-116.425
Jurs Ppsa 1
110.136
Jurs Ppsa 3
11.4713
Jurs Wnsa 1
320.634
Jurs Wnsa 2
-1139.09
Jurs Wnsa 3
-72.6473
Jurs Wpsa 1
68.7232
Jurs Wpsa 3
7.15788
Num Pi Bonds
0
Tcm Name En
Ural Licoricespatholobus stem
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
160.054
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.601
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.249
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
1.046
Admet Ext Ppb
-15.1949
Drug Likeness
0.284
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
18
Organic Count
30
Rad Of Gyration
4.97252
Shadow Xyfrac
0.5984
Shadow Xzfrac
0.72031
Shadow Yzfrac
0.7234
Strain Energy
35.97
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
418.126
Molecular Sasa
607.897
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.6406
Shadow Ylength
9.30324
Shadow Zlength
4.58381
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Molecular Savol
537.696
Molecule Weight
418.43
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.59071
Admet Solubility
-2.311
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)OC1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
7014-39-3HY-N2121DA-56102CS-0018641
Minimized Energy
-3.53
Molecular Weight
418.130
Molecular Volume
314.18
Molecular Weight
418.394418.4 g/mol
Molecule Formula
C21H22O9
Num Macro Chains
0
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
268.561
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.178
Admet Ext Hepatotoxic
-6.20596
Admet Unknown Alog P98
0
Molecular Surface Area
398.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
156.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.441
Admet Ext Ppb Applicability#Md
13.2965
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1514
Admet Ext Ppb Applicability#Mdpvalue
0.001935
Molecular Fractional Polar Surface Area
0.394
Admet Ext Hepatotoxic Applicability#Md
11.4764
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001223
Quantitative Estimate Of Drug Likeness（Qed）
0.284