ITCMDBv1
IngredientID 6491

Persicogenin

C17H16O6

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6491
Core Entity Id
10392
Source Entity Count
1
Preferred Name
Persicogenin
Name En
Pubchem Id
139074584
Smiles Canonical
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(O)c3)oc2c1
Molecular Formula
C17H16O6
Molecular Weight
316.3090
Inchikey
LWBHKKLWSUFUNZ-UHFFFAOYSA-N
Inchi
InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3
Isomeric Smiles
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)O
Cas Id
Ob Score
Mol Logp
2.8215
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.9050
Polar Surface Area
85.2200
Molecular Volume
233.2300
Alogp
2.6190

Names

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

Name
Persicogenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,3'-dihydroxy-7,4'-dimethoxyflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,3'-dihydroxy-7,4'-dimethoxyflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,3'-dihydroxy-7,4'-dimethoxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,3'-dihydroxy-7,4'-dimethoxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Persicogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Persicogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Persicogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Persicogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Persicogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山桃茎白皮;桃枝;桃茎白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN TAO JING BAI PI;TAO ZHI;TAO JING BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
David Peach Bast;Peach Juvenile Branch;Peach Bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28590-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
28590-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5-Dihydroxy-4',7-dimethoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5-Dihydroxy-4',7-dimethoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,3'-dihydroxy-7,4'-dimethoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,3'-dihydroxy-7,4'-dimethoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175060
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175060
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00264221
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00264221
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10313097
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10313097
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC266222
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC266222
Role
alias
Source
itcmdb_public
Preferred
No
Name
Persicogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Persicogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13889072
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13889072
Role
alias
Source
itcmdb_public
Preferred
No
Name
persicogenin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,3'-dihydroxy-7,4'-dimethoxyflavanone山桃茎白皮;桃枝;桃茎白皮SHAN TAO JING BAI PI;TAO ZHI;TAO JING BAI PIDavid Peach Bast;Peach Juvenile Branch;Peach Bast28590-40-13',5-Dihydroxy-4',7-dimethoxyflavanone5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-oneCHEBI:175060DTXCID00264221DTXSID10313097NSC266222SCHEMBL13889072

Cross References

Trusted external identifiers retained for this final record.

Cas
28590-40-1
Herb
HBIN011022HBIN039325
Npass
NPC100665
Tcmid
1697935035
Sym Map
SMIT26069
Tcm Id
1113716912193723246
Pub Chem
139074584320054
Tcmbank
TCMBANKIN029016TCMBANKIN035225TCMBANKIN054146
Etcm Ingredient
5,3'-dihydroxy-7,4'-dimethoxyflavanonePersicogenin
Itcmdb Generated
ITX-INGREDIENT-004C2EEFAB1AITX-INGREDIENT-2DCC7BF569E9ITX-INGREDIENT-591908C0A3D0ITX-INGREDIENT-9EA9A975BC70

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.79508
Jx
1.95501
Jy
2.06279
Bic
0.75233
Cic
0.72847
Phi
4.07878
Sic
0.83896
Log D
2.617
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
2.619
Chi 0
16.5601
Chi 1
11.0284
Chi 2
9.9879
In Ch I
InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3
Mol Wt
316.309
Pmi X
140.952
Energy
31.59
Sc 3 C
9
Sc 3 P
49
Smiles
C([H])([H])([H])Oc1c([H])c(OC(c2c([H])c(O[H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)O
Zagreb
122
Chi 3 C
1.689
Chi 3 P
8.6356
Chi V 0
12.4915
Chi V 1
6.75441
Chi V 2
4.88118
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.66513
Mol Log P
2.821500000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
83.36
Chi 3 Ch
0
Dipole X
2.65105
Dipole Y
0.79071
Dipole Z
0.00009
Iac Mean
1.47162
In Ch Ikey
LWBHKKLWSUFUNZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
山桃茎白皮;桃枝;桃茎白皮
Admet Bbb
-0.701
Chi V 3 C
0.57867
Chi V 3 P
3.48244
Es Sum D O
12.253
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
2
Iac Total
54.4502
Jurs Rasa
0.64575
Jurs Rncg
0.17062
Jurs Rncs
6.72754
Jurs Rpcg
0.20286
Jurs Rpcs
1.42092
Jurs Rpsa
0.35424
Jurs Sasa
494.83
Jurs Tasa
319.539
Jurs Tpsa
175.291
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.0325
Shadow Xz
41.0451
Shadow Yz
27.3183
Shadow Nu
4.26236
Tcm Name2
SHAN TAO JING BAI PI;TAO ZHI;TAO JING BAI PI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6728.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
2.76646
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
19.798
Es Sum Ss O
15.731
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5421
Kappa 2 Am
6.03601
Kappa 3 Am
2.81286
Num Hdonors
2
Num Chains
6
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
7.518
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.18
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.259
Es Sum Dss C
-0.135
Es Sum S Ch3
2.892
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-46.5576
Jurs Dpsa 3
73.2001
Jurs Fnsa 1
0.54704
Jurs Fnsa 2
-1.15407
Jurs Fnsa 3
-0.12469
Jurs Fpsa 1
0.45295
Jurs Fpsa 2
0.43156
Jurs Fpsa 3
0.02324
Jurs Pnsa 1
270.694
Jurs Pnsa 2
-571.065
Jurs Pnsa 3
-61.6993
Jurs Ppsa 1
224.136
Jurs Ppsa 3
11.5008
Jurs Wnsa 1
133.948
Jurs Wnsa 2
-282.58
Jurs Wnsa 3
-30.5307
Jurs Wpsa 1
110.909
Jurs Wpsa 3
5.69093
Num Pi Bonds
0
Tcm Name En
David Peach Bast;Peach Juvenile Branch;Peach Bast
Admet Psa 2 D
85.722
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
3
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
6
Num H Donors
2
Admet Alog P98
2.619
Admet Ext Ppb
2.29043
Drug Likeness
0.905
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.57186
Shadow Xyfrac
0.60986
Shadow Xzfrac
0.83257
Shadow Yzfrac
0.80666
Strain Energy
34.03
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
314.079
Molecular Sasa
496.147
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4959
Shadow Ylength
9.95785
Shadow Zlength
3.4009
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)O
Molecular Savol
441.266
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.671493
Admet Solubility
-3.546
Canonical Smiles
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)O
Herb Alias Names
Persicogenin5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one28590-40-1DTXSID103130973',5-Dihydroxy-4',7-dimethoxyflavanoneNSC266222SCHEMBL13889072DTXCID00264221CHEBI:175060
Minimized Energy
-2.44
Molecular Weight
316.090
Molecular Volume
233.23
Molecular Weight
314.289316.3 g/mol316.31
Num Macro Chains
0
Molecular Formula
C17H16O6
Molecular Formula
C17H14O6C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.941
Admet Ext Hepatotoxic
0.597481
Admet Unknown Alog P98
0
Molecular Surface Area
305.96
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
10.9609
Fda Maximum Daily Dose (Fdamdd)
0.6110.664
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.84651
Admet Ext Ppb Applicability#Mdpvalue
0.507206
Molecular Fractional Polar Surface Area
0.278
Admet Ext Hepatotoxic Applicability#Md
10.6838
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.145344
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016127
Quantitative Estimate Of Drug Likeness（Qed）
0.905