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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19979
- Core Entity Id
- 25387
- Source Entity Count
- 1
- Preferred Name
- Genistein 8-c-glucoside
- Name En
- Genistein 8-C-glucoside
- Pubchem Id
- 5281757
- Smiles Canonical
- C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3810
- Inchikey
- HIWJJOYYZFELEZ-FFYOZGDPSA-N
- Inchi
- InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
- Cas Id
- 66026-80-0
- Ob Score
- 15.2718
- Mol Logp
- 0.0917
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3000
- Polar Surface Area
- 186.3600
- Molecular Volume
- 321.3900
- Alogp
- -0.0320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genistein 8-C-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Genistein 8-C-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Genistein 8-C-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Genistein 8-c-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genistein 8-c-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-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
5,7-dihydroxy-3-(4-hydroxyphenyl)-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
5,7-dihydroxy-3-(4-hydroxyphenyl)-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
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
66026-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
66026-80-0
Role
alias
Source
TCMBank
Preferred
No
Name
66026-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10420
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10420
Role
alias
Source
HERB_v2
Preferred
No
Name
C10420
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5304
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5304
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1945734
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1945734
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10415186
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10415186
Role
alias
Source
HERB_v2
Preferred
No
Name
G8CG
Role
alias
Source
itcmdb_public
Preferred
No
Name
G8CG
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050163
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15241300
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15241300
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4743882
Role
alias
Source
TCMBank
Preferred
No
Name
genistein 8-c-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxypuerarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄羽扇豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YU SHAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Lupin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone66026-80-0C10420CHEBI:5304CHEMBL1945734DTXSID10415186G8CGLMPK12050163SCHEMBL15241300SCHEMBL47438825-hydroxypuerarin黄羽扇豆HUANG YU SHAN DOUYellow Lupin
Cross References
Trusted external identifiers retained for this final record.
Cas
66026-80-0
Herb
HBIN027468
Npass
NPC177308
Tcmid
8282
Tcmsp
MOL003630
Sym Map
SMIT05670SMIT15518
Pub Chem
5281757
Tcmbank
TCMBANKIN037869TCMBANKIN032357TCMBANKIN053431
Etcm Ingredient
Genistein 8-C-glucoside5-hydroxypuerarin
Itcmdb Generated
ITX-INGREDIENT-EE4946643728ITX-INGREDIENT-CA2F8100E41CITX-INGREDIENT-CA390714E7BBITX-INGREDIENT-DF3FB1D4B2A1
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05422
Jx
1.61594
Jy
1.72413
Bic
0.74714
Cic
0.94577
Phi
6.20161
Sic
0.81084
Log D
-0.98
Sc 0
32
Sc 1
35
Sc 2
52
Alog P
-0.032
Chi 0
23.154
Chi 1
15.2225
Chi 2
14.1928
In Ch I
InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1
Mol Wt
432.3810000000001
Pmi X
219.732
Cas Id
66026-80-0
Energy
43.47
Sc 3 C
14
Sc 3 P
73
Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O
Zagreb
174
37 Flag
37
Chi 3 C
2.54923
Chi 3 P
12.8083
Chi V 0
16.3214
Chi V 1
9.4958
Chi V 2
7.28856
C Count
21
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
4.89772
Mol Log P
0.09170000000000067
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.947
Chi 3 Ch
0
Dipole X
-2.7355
Dipole Y
1.3442
Dipole Z
-0.65131
Iac Mean
1.53253
In Ch Ikey
HIWJJOYYZFELEZ-FFYOZGDPSA-N
Is Chiral
0
Ob Score
15.2717919915.27179215.272
Suppress
1
Tcm Name
葛根
Chi V 3 C
0.9847
Chi V 3 P
5.22258
Es Sum D O
13.041
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.46056
Jurs Rncg
0.0969
Jurs Rncs
4.06996
Jurs Rpcg
0.12015
Jurs Rpcs
0.89967
Jurs Rpsa
0.53943
Jurs Sasa
609.365
Jurs Tasa
280.653
Jurs Tpsa
328.711
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
117.353
Shadow Xz
63.867
Shadow Yz
32.5932
Shadow Nu
4.12273
Tcm Name2
葛根Pueraria thomsonii
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/葛根/葛根Pueraria lobata/structure/genistein 8-C-glucoside.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.11673
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
69.324
Es Sum Ss O
16.179
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.76666
Kappa 3 Am
4.01558
Num Hdonors
7
Num Chains
10
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
6.498
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.068
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.065
Es Sum Dss C
-0.62
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
-254.804
Jurs Dpsa 3
136.705
Jurs Fnsa 1
0.70907
Jurs Fnsa 2
-2.87979
Jurs Fnsa 3
-0.19966
Jurs Fpsa 1
0.29092
Jurs Fpsa 2
0.48559
Jurs Fpsa 3
0.02469
Jurs Pnsa 1
432.085
Jurs Pnsa 2
-1754.84
Jurs Pnsa 3
-121.66
Jurs Ppsa 1
177.28
Jurs Ppsa 3
15.0453
Jurs Wnsa 1
263.297
Jurs Wnsa 2
-1069.34
Jurs Wnsa 3
-74.1353
Jurs Wpsa 1
108.028
Jurs Wpsa 3
9.16809
Num Pi Bonds
0
Tcm Name En
Radix Puerariae
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.697
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.059
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-0.032
Admet Ext Ppb
-22.4978
Drug Likeness
0.3
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
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
4.05471
Shadow Xyfrac
0.61786
Shadow Xzfrac
0.69557
Shadow Yzfrac
0.70748
Strain Energy
42.35
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
448.101
Molecular Sasa
607.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4562
Shadow Ylength
9.762
Shadow Zlength
4.71924
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molecular Savol
538.901
Molecule Weight
432.41
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.52881
Admet Solubility
-3.123
Canonical Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
66026-80-05,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneCHEBI:53044H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-G8CGC10420CHEMBL1945734SCHEMBL15241300DTXSID10415186
Minimized Energy
1.12
Molecular Weight
448.100
Molecular Volume
321.39
Molecular Weight
432.38
Molecule Formula
C21H20O10
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5670.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.657
Admet Ext Hepatotoxic
-2.54956
Admet Unknown Alog P98
0
Molecular Surface Area
402.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.51
Admet Ext Ppb Applicability#Md
11.8999
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7871
Admet Ext Ppb Applicability#Mdpvalue
0.117616
Molecular Fractional Polar Surface Area
0.462
Admet Ext Hepatotoxic Applicability#Md
9.55926
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.209904
Quantitative Estimate Of Drug Likeness（Qed）
0.279