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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6168
- Core Entity Id
- 10039
- Source Entity Count
- 1
- Preferred Name
- 4'-methoxypuerarin
- Name En
- Pubchem Id
- 5319486
- Smiles Canonical
- COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C22H22O9
- Molecular Weight
- 430.4090
- Inchikey
- UWRLUNPRLSNXRR-PGPONNFDSA-N
- Inchi
- InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6891
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4030
- Polar Surface Area
- 145.9100
- Molecular Volume
- 322.4100
- Alogp
- 0.2160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-Methoxypuerarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4'-O-Methylpuerarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4'-Methoxypuerarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4'-Methoxypuerarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4'-O-Methylpuerarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4'-O-Methylpuerarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4'-methoxypuerarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-methoxypuerarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-methoxypuerarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-o-methylpuerarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-o-methylpuerarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-o-methylpuerarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S)-1,5-anhydro-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-1,5-anhydro-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4'-Methoxypuerarin
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxypuerarin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methoxypuerarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Methoxypuerarin
Role
alias
Source
SymMap_v2
Preferred
No
Name
4'-O-Methylpuerarin
Role
alias
Source
TCMBank
Preferred
No
Name
4'-O-Methylpuerarin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-O-Methylpuerarin
Role
alias
Source
SymMap_v2
Preferred
No
Name
4'-O-Methylpuerarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
92117-94-7
Role
alias
Source
HERB_v2
Preferred
No
Name
92117-94-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
92117-94-7
Role
alias
Source
TCMBank
Preferred
No
Name
92117-94-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSY67
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSY67
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-86341
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-86341
Role
alias
Source
TCMBank
Preferred
No
Name
AK128298
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK128298
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016013370
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS016013370
Role
alias
Source
TCMBank
Preferred
No
Name
AX8250089
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8250089
Role
alias
Source
TCMBank
Preferred
No
Name
BG01719293
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01719293
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID70161359
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70161359
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20238868
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20238868
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20238868
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20238868
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0699218
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0699218
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N1979
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1979
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-027-947-859
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-027-947-859
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC33832535
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC33832535
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4'-O-Methylpuerarin(1S)-1,5-anhydro-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-7-hydroxy-3-(4-methoxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one92117-94-7AC1NSY67AJ-86341AK128298AKOS016013370AX8250089BG01719293DTXCID70161359DTXSID20238868FT-0699218HY-N1979MolPort-027-947-859ZINC33832535
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010642HBIN010798
Npass
NPC253135
Tcmid
1469831577
Sym Map
SMIT16704SMIT19349
Pub Chem
531948690656954
Tcmbank
TCMBANKIN016641TCMBANKIN044055TCMBANKIN056535
Etcm Ingredient
4'-Methoxypuerarin4'-O-Methylpuerarin
Itcmdb Generated
ITX-INGREDIENT-17589C6A77BFITX-INGREDIENT-60D4E9CCA23EITX-INGREDIENT-A9BA0C44756B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08259
Jx
1.66228
Jy
1.75421
Bic
0.75711
Cic
0.87159
Phi
6.01796
Sic
0.82406
Log D
0.187
Sc 0
31
Sc 1
34
Sc 2
50
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0.216
Chi 0
22.2837
Chi 1
14.8666
Chi 2
13.3943
In Ch I
InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1
Mol Wt
430.409
Pmi X
258.071
Energy
41.79
Sc 3 C
13
Sc 3 P
72
Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)Oc1([H])c(OC([H])([H])[H])c([H])c([H])c(C2=C([H])Oc3c(c([H])c([H])c(O[H])c3[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C2=O)c1[H]
Zagreb
168
Chi 3 C
2.1984
Chi 3 P
12.5863
Chi V 0
16.5044
Chi V 1
9.59314
Chi V 2
7.33153
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
4.53703
Mol Log P
0.6891000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
107.015
Chi 3 Ch
0
Dipole X
-1.39223
Dipole Y
-4.51293
Dipole Z
0.07271
Iac Mean
1.48746
In Ch Ikey
UWRLUNPRLSNXRR-PGPONNFDSA-N
Is Chiral
0
Suppress
0
Tcm Name
葛根; 甘葛藤根
Chi V 3 C
0.95695
Chi V 3 P
5.53476
Es Sum D O
13.142
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
5
Iac Total
78.8355
Jurs Rasa
0.59422
Jurs Rncg
0.11288
Jurs Rncs
4.64464
Jurs Rpcg
0.1477
Jurs Rpcs
1.07023
Jurs Rpsa
0.40577
Jurs Sasa
594.646
Jurs Tasa
353.353
Jurs Tpsa
241.293
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
115.603
Shadow Xz
61.4813
Shadow Yz
34.2948
Shadow Nu
4.12826
Tcm Name2
GE GEN; GAN GE TENG GEN
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/5456.mol2/TCM_database/2007_3d_all/14706.mol2
Reference
2, 660, 55082660
Chi V 3 Ch
0
Dipole Mag
4.72335
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
50.451
Es Sum Ss O
16.352
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7504
Kappa 2 Am
8.57719
Kappa 3 Am
3.71161
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.459
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.914
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.235
Es Sum Dss C
-0.1
Es Sum S Ch3
1.534
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.128
Jurs Dpsa 3
109.359
Jurs Fnsa 1
0.66491
Jurs Fnsa 2
-2.31803
Jurs Fnsa 3
-0.15914
Jurs Fpsa 1
0.33508
Jurs Fpsa 2
0.44879
Jurs Fpsa 3
0.02477
Jurs Pnsa 1
395.387
Jurs Pnsa 2
-1378.4
Jurs Pnsa 3
-94.6287
Jurs Ppsa 1
199.259
Jurs Ppsa 3
14.7306
Jurs Wnsa 1
235.115
Jurs Wnsa 2
-819.663
Jurs Wnsa 3
-56.2706
Jurs Wpsa 1
118.489
Jurs Wpsa 3
8.75948
Num Pi Bonds
0
Tcm Name En
Lobed Kudzuvine Root ; Thomson Kudzuvine Root
Admet Psa 2 D
148.168
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.627
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.365
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
0.216
Admet Ext Ppb
-8.2992
Drug Likeness
0.403
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
1
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
23
Organic Count
31
Rad Of Gyration
3.60126
Shadow Xyfrac
0.5861
Shadow Xzfrac
0.7308
Shadow Yzfrac
0.7178
Strain Energy
39.18
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
430.126
Molecular Sasa
607.52
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.6361
Shadow Ylength
10.5837
Shadow Zlength
4.51426
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
536.549
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.16494
Admet Solubility
-2.118
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
92117-94-74'-O-Methylpuerarin7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneDTXSID202388688-beta-D-Glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-7-hydroxy-3-(4-methoxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-oneDTXCID70161359HY-N1979
Minimized Energy
2.61
Molecular Weight
430.130
Molecular Volume
322.41
Molecular Weight
430.4 g/mol430.405
Molecule Formula
C22H22O9
Num Macro Chains
0
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.928
Admet Ext Hepatotoxic
0.016921
Admet Unknown Alog P98
0
Molecular Surface Area
402.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.393
Admet Ext Ppb Applicability#Md
13.3313
Fda Maximum Daily Dose (Fdamdd)
0.0160.017
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.832
Admet Ext Ppb Applicability#Mdpvalue
0.001697
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
11.6751
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000584
Quantitative Estimate Of Drug Likeness（Qed）
0.403