ITCMDBv1
IngredientID 33617

Sophorose

C12H22O11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33617
Core Entity Id
40560
Source Entity Count
1
Preferred Name
Sophorose
Name En
Pubchem Id
11954203
Smiles Canonical
C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
Molecular Formula
C12H22O11
Molecular Weight
342.2970
Inchikey
HIWPGCMGAMJNRG-LFWCVFAXSA-N
Inchi
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12-/m1/s1
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-5.3972
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.1960
Polar Surface Area
189.5200
Molecular Volume
254.8400
Alogp
-4.2610

Names

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

Name
Alpha-kojibiose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-kojibiose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophorose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sophorose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophorose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophorose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sophorose; α-kojibiose; timobiose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-Sophorose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
槐角
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pagodatree Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(HYDROXYMETHYL)-6-{[(3R,4S,5S,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL
Role
alias
Source
TCMBank
Preferred
No
Name
1,5]1+1,2+2
Role
alias
Source
TCMBank
Preferred
No
Name
1,5][X2122h
Role
alias
Source
TCMBank
Preferred
No
Name
2-O-alpha-D-Glucopyranosyl-alpha-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-alpha-D-Glucopyranosyl-alpha-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-beta-D-Glucopyranosyl-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-beta-D-Glucopyranosyl-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
37169-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
37169-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
534-46-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
534-46-3
Role
alias
Source
HERB_v2
Preferred
No
Name
BG01054886
Role
alias
Source
TCMBank
Preferred
No
Name
C15548
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:1230
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:1230
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:77436
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:77436
Role
alias
Source
HERB_v2
Preferred
No
Name
D-GLUCOSE, 2-O-.BETA.-D-GLUCOPYRANOSYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-GLUCOSE, 2-O-.BETA.-D-GLUCOPYRANOSYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601275862
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601275862
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-600-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-600-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 253-373-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 253-373-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
HIWPGCMGAMJNRG-LFWCVFAXSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HIWPGCMGAMJNRG-LFWCVFAXSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17748354
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1977352
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1977352
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOPHOROSE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
SOPHOROSE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZHQ3C30OP1
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZHQ3C30OP1
Role
alias
Source
HERB_v2
Preferred
No
Name
WURCS=1.0/2,1/[22122h
Role
alias
Source
TCMBank
Preferred
No
Name
ZHQ3C30OP1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZHQ3C30OP1
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Glcp-(1->2)-alpha-D-Glcp
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-Glcp-(1->2)-alpha-D-Glcp
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Alpha-kojibiosesophorose; α-kojibiose; timobioseα-Sophorose槐角HUAI JIAOJapanese Pagodatree Fruit(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal(2R,3S,4S,5R,6R)-2-(HYDROXYMETHYL)-6-{[(3R,4S,5S,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL1,5]1+1,2+21,5][X2122h2-O-alpha-D-Glucopyranosyl-alpha-D-glucose2-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose2-O-beta-D-Glucopyranosyl-D-glucose37169-66-7534-46-3BG01054886C15548CHEBI:1230CHEBI:77436D-GLUCOSE, 2-O-.BETA.-D-GLUCOPYRANOSYL-DTXSID601275862EINECS 208-600-6EINECS 253-373-9HIWPGCMGAMJNRG-LFWCVFAXSA-NSCHEMBL17748354SCHEMBL1977352SOPHOROSE [MI]UNII-ZHQ3C30OP1WURCS=1.0/2,1/[22122hZHQ3C30OP1alpha-D-Glcp-(1->2)-alpha-D-Glcp

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015574HBIN044398
Npass
NPC118378NPC127802
Tcmid
2008538875
Sym Map
SMIT17762
Pub Chem
119542031230490792797
Tcmbank
TCMBANKIN031416TCMBANKIN054504TCMBANKIN057948
Etcm Ingredient
Sophoroseα-Sophorose
Itcmdb Generated
ITX-INGREDIENT-6464F842E04AITX-INGREDIENT-68212FEE4C03ITX-INGREDIENT-92F30460E29CITX-INGREDIENT-9D0FC2FEC42A

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.75707
Jx
1.92953
Jy
2.12249
Bic
0.60132
Cic
1.76648
Phi
6.26766
Sic
0.60949
Log D
-4.261
Sc 0
23
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
-4.261
Chi 0
17.309
Chi 1
10.811
Chi 2
9.74056
In Ch I
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12-/m1/s1InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1
Mol Wt
342.297
Pmi X
168.822
Energy
3.91
Sc 3 C
10
Sc 3 P
48
Smiles
C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O[C@]1([H])(O[H])[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1
Zagreb
118
Chi 3 C
1.83403
Chi 3 P
9.02869
Chi V 0
11.9902
Chi V 1
7.07902
Chi V 2
5.52683
Kappa 1
19.3264
Kappa 2
7.92
Kappa 3
3.81944
Mol Log P
-5.397199999999994-5.554599999999994
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.336
Chi 3 Ch
0
Dipole X
-1.43484
Dipole Y
0.29787
Dipole Z
1.58837
Iac Mean
1.51005
In Ch Ikey
HIWPGCMGAMJNRG-LFWCVFAXSA-NPZDOWFGHCNHPQD-VNNZMYODSA-N
Is Chiral
0
Suppress
0
Tcm Name
槐角
Chi V 3 C
0.81776
Chi V 3 P
3.98234
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
7
Iac Total
67.9526
Jurs Rasa
0.30627
Jurs Rncg
0.09577
Jurs Rncs
4.84381
Jurs Rpcg
0.12781
Jurs Rpcs
0.95699
Jurs Rpsa
0.69372
Jurs Sasa
492.08
Jurs Tasa
150.712
Jurs Tpsa
341.368
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
84.0701
Shadow Xz
46.631
Shadow Yz
31.7395
Shadow Nu
2.58958
Tcm Name2
HUAI JIAO
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/7822.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.16111
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
76.683
Es Sum Ss O
15.12
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8924
Kappa 2 Am
7.6304
Kappa 3 Am
3.64672
Num Hdonors
8
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-190.655
Jurs Dpsa 3
146.953
Jurs Fnsa 1
0.69372
Jurs Fnsa 2
-2.85019
Jurs Fnsa 3
-0.26617
Jurs Fpsa 1
0.30627
Jurs Fpsa 2
0.44794
Jurs Fpsa 3
0.03246
Jurs Pnsa 1
341.368
Jurs Pnsa 2
-1402.52
Jurs Pnsa 3
-130.976
Jurs Ppsa 1
150.712
Jurs Ppsa 3
15.977
Jurs Wnsa 1
167.98
Jurs Wnsa 2
-690.151
Jurs Wnsa 3
-64.4509
Jurs Wpsa 1
74.1625
Jurs Wpsa 3
7.86194
Num Pi Bonds
0
Tcm Name En
Japanese Pagodatree Fruit
Admet Psa 2 D
193.314
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.326
Es Sum Ss Nh2
0
Es Sum Sss Ch
-15.646
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
8
Admet Alog P98
-4.261
Admet Ext Ppb
-24.4075
Drug Likeness
0.1960.243
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
2.95795
Shadow Xyfrac
0.67799
Shadow Xzfrac
0.67795
Shadow Yzfrac
0.66284
Strain Energy
6.73
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
10
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
342.116
Molecular Sasa
480.11
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.346
Shadow Ylength
9.29105
Shadow Zlength
5.15373
Admet Bbb Level
4
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)OC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
Molecular Savol
415.595
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.36757
Admet Solubility
0.707
Canonical Smiles
C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O
Herb Alias Names
2-O-alpha-D-Glucopyranosyl-alpha-D-glucose37169-66-7EINECS 253-373-92-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosealpha-D-Glcp-(1->2)-alpha-D-GlcpSCHEMBL1977352CHEBI:77436HIWPGCMGAMJNRG-LFWCVFAXSA-NDTXSID601275862
Minimized Energy
-2.82
Molecular Weight
342.120
Molecular Volume
254.84
Molecular Weight
342.296342.3 g/mol
Num Macro Chains
0
Molecular Formula
C12H22O11
Molecular Formula
C12H22O11
Molecular Formula
C12H22O11
Num Rotatable Bonds
48
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
318.756
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
0.753
Admet Ext Hepatotoxic
-11.4752
Admet Unknown Alog P98
0
Molecular Surface Area
318.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
189.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.663
Admet Ext Ppb Applicability#Md
9.11418
Fda Maximum Daily Dose (Fdamdd)
0.0000.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0643
Admet Ext Ppb Applicability#Mdpvalue
0.994698
Molecular Fractional Polar Surface Area
0.595
Admet Ext Hepatotoxic Applicability#Md
6.13183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999958
Quantitative Estimate Of Drug Likeness（Qed）
0.243