ITCMDBv1
IngredientID 19977

Sophoricoside

C21H20O10

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

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Herb: 2Ingredient: 1Reference: 2Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19977
Core Entity Id
25384
Source Entity Count
1
Preferred Name
Sophoricoside
Name En
Pubchem Id
135398102
Smiles Canonical
O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12
Molecular Formula
C21H20O10
Molecular Weight
432.3810
Inchikey
ISQRJFLLIDGZEP-CMWLGVBASA-N
Inchi
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
152-95-4
Ob Score
10.4205
Mol Logp
0.0499
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3310
Polar Surface Area
166.1400
Molecular Volume
314.5300
Alogp
0.2100

Names

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

Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophoricoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sophoricoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophoricoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophoricoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sophoricoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄花木;槐角;槐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA MU;HUAI ;HUAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Evergreen Laburnum;Japanese Pagodatree ;Japanese Pagodatree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
152-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
152-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5',7'-Dihydroxy-4'-glucosyloxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5',7'-Dihydroxy-4'-glucosyloxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL486626
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486626
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistein 4'-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Genistein sophoricoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genistein sophoricoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistein sophoricoside [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistein sophoricoside [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Genistein, 4'-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genistein, 4'-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
J0407L5MGM
Role
alias
Source
HERB_v2
Preferred
No
Name
J0407L5MGM
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050168
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142616-01
Role
alias
Source
TCMBank
Preferred
No
Name
SBB015797
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1156062
Role
alias
Source
TCMBank
Preferred
No
Name
Sophoricoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophoricoside
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J0407L5MGM
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-J0407L5MGM
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC04136964
Role
alias
Source
TCMBank
Preferred
No
Name
sophoricoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Genistein 7-o-beta-d-glucopyranoside-4'-o-beta-d-glucopyranoside黄花木;槐角;槐HUANG HUA MU;HUAI ;HUAI JIAOEvergreen Laburnum;Japanese Pagodatree ;Japanese Pagodatree152-95-45',7'-Dihydroxy-4'-glucosyloxyisoflavone5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chromone5,7-dihydroxy-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenoneCHEMBL486626Genistein 4'-O-glucosideGenistein sophoricosideGenistein sophoricoside [MI]Genistein, 4'-beta-D-glucopyranosideJ0407L5MGMLMPK12050168NCGC00142616-01SBB015797SCHEMBL1156062UNII-J0407L5MGMZINC04136964

Cross References

Trusted external identifiers retained for this final record.

Cas
152-95-4
Herb
HBIN027465HBIN044393
Npass
NPC156457NPC213182
Tcmid
200838278
Tcmsp
MOL003637
Sym Map
SMIT05677SMIT17761
Tcm Id
12094120951209612097120981209912100121011210214138141391414014141192221922319224192252497824979882
Pub Chem
1353981025321398
Tcmbank
TCMBANKIN013154TCMBANKIN051518
Etcm Ingredient
Sophoricoside
Itcmdb Generated
ITX-INGREDIENT-757895456BC7ITX-INGREDIENT-941A9693A434

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.13129
Jx
1.44795
Jy
1.53525
Bic
0.76614
Cic
0.82289
Phi
5.99058
Sic
0.83389
Log D
0.188
Sc 0
31
Sc 1
34
Sc 2
50
Alog P
0.21
Chi 0
22.2837
Chi 1
14.7949
Chi 2
13.7496
In Ch I
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
Mol Wt
432.3810000000001
Pmi X
185.048
Energy
41.66
Sc 3 C
13
Sc 3 P
69
Smiles
C1(c2c([H])c([H])c(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c([H])c2[H])=C([H])Oc4c(c(O[H])c([H])c(O[H])c4[H])C1=OC1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Zagreb
168
Chi 3 C
2.41216
Chi 3 P
12.2426
Chi V 0
15.9516
Chi V 1
9.34954
Chi V 2
7.15603
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
4.94013
Mol Log P
0.04989999999999883
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
103.253
Chi 3 Ch
0
Dipole X
1.17842
Dipole Y
6.28551
Dipole Z
0.25458
Iac Mean
1.51759
In Ch Ikey
ISQRJFLLIDGZEP-CMWLGVBASA-N
Is Chiral
0
Ob Score
10.420534610.42053510.421
Suppress
1
Tcm Name
黄花木;槐角;槐
Chi V 3 C
0.94506
Chi V 3 P
5.10755
Es Sum D O
12.78
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.46889
Jurs Rncg
0.10602
Jurs Rncs
5.38488
Jurs Rpcg
0.13635
Jurs Rpcs
0.98801
Jurs Rpsa
0.5311
Jurs Sasa
610.393
Jurs Tasa
286.209
Jurs Tpsa
324.184
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
114.053
Shadow Xz
65.6198
Shadow Yz
29.1524
Shadow Nu
4.5401
Tcm Name2
HUANG HUA MU;HUAI ;HUAI JIAO
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/7821.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
6.40009
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
58.499
Es Sum Ss O
16.184
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.55331
Kappa 3 Am
4.04018
Num Hdonors
6
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
8.301
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.009
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.205
Es Sum Dss C
-0.339
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
-311.866
Jurs Dpsa 3
133.367
Jurs Fnsa 1
0.75546
Jurs Fnsa 2
-2.80408
Jurs Fnsa 3
-0.19451
Jurs Fpsa 1
0.24453
Jurs Fpsa 2
0.35949
Jurs Fpsa 3
0.02398
Jurs Pnsa 1
461.129
Jurs Pnsa 2
-1711.59
Jurs Pnsa 3
-118.725
Jurs Ppsa 1
149.263
Jurs Ppsa 3
14.6425
Jurs Wnsa 1
281.47
Jurs Wnsa 2
-1044.74
Jurs Wnsa 3
-72.4687
Jurs Wpsa 1
91.1092
Jurs Wpsa 3
8.93768
Num Pi Bonds
0
Tcm Name En
Evergreen Laburnum;Japanese Pagodatree ;Japanese Pagodatree
Admet Psa 2 D
168.984
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.578
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.047
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.21
Admet Ext Ppb
-17.3194
Drug Likeness
0.331
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
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
31
Rad Of Gyration
4.56882
Shadow Xyfrac
0.63888
Shadow Xzfrac
0.75681
Shadow Yzfrac
0.74141
Strain Energy
37.83
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
432.106
Molecular Sasa
597.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.8406
Shadow Ylength
8.99756
Shadow Zlength
4.37007
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
529.769
Molecule Weight
432.41
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.64215
Admet Solubility
-2.543
Canonical Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Sophoricoside152-95-4Genistein sophoricoside5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneGenistein sophoricoside [MI]5',7'-Dihydroxy-4'-glucosyloxyisoflavoneUNII-J0407L5MGMJ0407L5MGMGenistein, 4'-beta-D-glucopyranosideCHEMBL486626
Minimized Energy
3.83
Molecular Weight
432.110
Molecular Volume
314.53
Molecular Weight
432.377432.38
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
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
Link Ingredient Id
5677.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.343
Admet Ext Hepatotoxic
-0.740719
Admet Unknown Alog P98
0
Molecular Surface Area
391.26
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
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
11.9895
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7046
Admet Ext Ppb Applicability#Mdpvalue
0.096926
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
10.1791
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.060167
Quantitative Estimate Of Drug Likeness（Qed）
0.331