ITCMDBv1
IngredientID 35714

Trifolrhizin

C22H22O10

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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35714
Core Entity Id
42886
Source Entity Count
1
Preferred Name
Trifolrhizin
Name En
Pubchem Id
442827
Smiles Canonical
OC[C@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C22H22O10
Molecular Weight
446.4080
Inchikey
VGSYCWGXBYZLLE-QEEQPWONSA-N
Inchi
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
Isomeric Smiles
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
Cas Id
6807-83-6
Ob Score
48.5277
Mol Logp
0.2037
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.5180
Polar Surface Area
136.3000
Molecular Volume
323.7900
Alogp
0.3830

Names

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

Name
Trifolirhizin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trifolrhizin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trifolirhizin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trifolirhizin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trifolirhizin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trifolirhizin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trifolirhizin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trifolrhizin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trifolrhizin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trifolrhizin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
trifolrhizin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trifolrhizin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Maackiain 3-O-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Maackiain 3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Maackiain 3-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-maackiain-3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(((6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(((6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
6807-83-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6807-83-6
Role
alias
Source
TCMBank
Preferred
No
Name
6807-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_002295
Role
alias
Source
TCMBank
Preferred
No
Name
C10538
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9714
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9714
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12070033
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12070033
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00238700
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00238700
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophojaponicin B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophojaponicin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
Trifolirhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Trifolirhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
trifolirhizin
Role
alias
Source
TCMBank
Preferred
No
Name
trifolrhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
trifolrhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Trifolirhizin山豆根苦蔘Sophora flavescensSophora tonkinensis(-)-Maackiain 3-O-glucoside(-)-maackiain-3-O-glucoside(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(((6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol6807-83-6ACon1_002295C10538CHEBI:9714LMPK12070033MFCD00238700Sophojaponicin B22.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)3.清热解毒药(30-30)heat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
6807-83-6
Herb
HBIN047035HBIN047037
Npass
NPC238140
Tcmid
24248
Tcmsp
MOL006651MOL006652
Sym Map
SMIT00360SMIT08231
Tcm Id
24143372
Pub Chem
4428275319151
Tcmbank
TCMBANKIN027496TCMBANKIN046469TCMBANKIN048795TCMBANKIN051554
Etcm Ingredient
(-)-trifolirhizinTrifolirhizintrifolrhizin
Itcmdb Generated
ITX-INGREDIENT-1ED9C31CAEF2ITX-INGREDIENT-220E493926E5ITX-INGREDIENT-A23C66CA21CEITX-INGREDIENT-E8EF287B5E66ITX-INGREDIENT-F07C2C547648

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.824253.84313
Jx
1.103251.13471.16927
Jy
1.188251.222141.24965
Bic
0.700480.70824
Cic
1.156861.22014
Phi
5.041235.44098
Sic
0.758110.76862
Log D
0.3830.537
Sc 0
3233
Sc 1
3738
Sc 2
5657
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0.3830.537
Chi 0
21.982422.6895
Chi 1
15.529216.0292
Chi 2
14.567314.909
In Ch I
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
Mol Wt
446.4080000000002
Pmi X
154.459155.27157.067189.601
Cas Id
6807-83-6
Energy
110.6679.4181.3686.74
Sc 3 C
14
Sc 3 P
8283
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@]([H])(Oc2c([H])c(OC([H])([H])[C@]([H])(c3c(c([H])c4c(OC([H])([H])O4)c3[H])O5)[C@]56[H])c6c([H])c2[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]c1([H])c(OC([H])([H])[C@@]([H])(c(c([H])c(OC([H])([H])O2)c2c3[H])c3O4)[C@@]45[H])c5c([H])c([H])c1O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6c1([H])c([H])c([C@]([H])(Oc(c([H])c(OC([H])([H])O2)c2c3[H])c34)[C@@]4([H])C([H])([H])O5)c5c([H])c1OO[C@@]([H])(O[C@](C([H])([H])O[H])([H])[C@]6(O[H])[H])[C@@]([H])(O[H])[C@@]6(O[H])[H]c12c(OC([H])([H])O1)c([H])c3c(O[C@]([H])(c(c([H])c(OO[C@@]([H])(O[C@](C([H])([H])O[H])([H])[C@]4(O[H])[H])[C@@](O[H])([H])[C@@]4([H])O[H])c([H])c5[H])c5OC6([H])[H])[C@@]36[H])c2[H]
Zagreb
186190
37 Flag
37
Chi 3 C
2.3258
Chi 3 P
13.759614.069214.0761
Chi V 0
16.787917.1961
Chi V 1
10.373510.5402
Chi V 2
8.2148.27571
C Count
22
Kappa 1
22.463123.4017
Kappa 2
8.896689.46506
Kappa 3
3.881614.18057
Mol Log P
0.2036999999999999
N Count
0
O Count
1011
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.509106.128
Chi 3 Ch
0
Dipole X
-0.76942-0.9085912.37664.08841
Dipole Y
-10.2963-13.4237-13.6918-13.8616
Dipole Z
-0.581452.160963.185263.19481
Iac Mean
1.50611.52192
In Ch Ikey
VGSYCWGXBYZLLE-QEEQPWONSA-N
Is Chiral
0
Ob Score
48.5277326148.52773348.5287.6247.6241427.624142413
Suppress
0
Tcm Name
山豆根红车轴草苦蔘
Chi V 3 C
1.06628
Chi V 3 P
6.317666.321446.3345
Es Sum D O
0
Es Sum T N
0
E Adj Equ
559.278575.375
E Adj Mag
762.424778.949
Hba Count
67
Hbd Count
4
Iac Total
81.329783.706
Jurs Rasa
0.562930.567530.576890.57904
Jurs Rncg
0.106210.106330.1083
Jurs Rncs
4.131344.922045.28065.61677
Jurs Rpcg
0.121580.133830.13418
Jurs Rpcs
0.822271.166751.23341.51929
Jurs Rpsa
0.420950.42310.432460.43706
Jurs Sasa
606.013614.83635.808638.454
Jurs Tasa
343.933346.107368.163368.322
Jurs Tpsa
262.079267.645268.723270.132
Num Atoms
3233
Num Bonds
3738
Num Rings
6
Shadow Xy
106.62109.191109.873111.38
Shadow Xz
75.790976.249178.28481.7198
Shadow Yz
31.661731.719532.609333.0667
Shadow Nu
3.771933.838883.876154.24265
Tcm Name2
HONG CHE ZHOU CAO
V Adj Equ
383.306397.632
V Adj Mag
459.5474.842
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/trifolirhizin.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/trifolrhizin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/(-)-trifolirhizin.mol2/TCM_database/2003_3d_all/8538.mol2
Reference
5
Chi V 3 Ch
0
Dipole Mag
13.89113.895114.389416.4134
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
39.04139.1739.413
Es Sum Ss O
34.23438.74738.88
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.633121.5278
Kappa 2 Am
7.818478.34049
Kappa 3 Am
3.318553.58481
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.7618.8298.938
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.664.7394.854
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
-115.715-127.43-144.291-80.7808
Jurs Dpsa 3
121.05123.099123.823124.272
Jurs Fnsa 1
0.563520.595470.603630.613
Jurs Fnsa 2
-2.08797-2.16369-2.19333-2.26869
Jurs Fnsa 3
-0.15702-0.1587-0.16236-0.16359
Jurs Fpsa 1
0.386990.396360.404520.43647
Jurs Fpsa 2
0.626150.636170.639040.71938
Jurs Fpsa 3
0.035940.036630.037390.03772
Jurs Pnsa 1
358.294360.864371.13391.373
Jurs Pnsa 2
-1311.22-1327.54-1348.52-1448.45
Jurs Pnsa 3
-100.576-101.32-98.3901-99.8343
Jurs Ppsa 1
243.7245.149247.081277.514
Jurs Ppsa 3
22.522722.659622.952323.989
Jurs Wnsa 1
218.688227.806228.182249.874
Jurs Wnsa 2
-794.616-829.111-844.062-924.768
Jurs Wnsa 3
-59.6257-61.8373-63.4755-64.6881
Jurs Wpsa 1
148.563149.834157.75176.445
Jurs Wpsa 3
13.73213.847614.65415.2524
Num Pi Bonds
0
Tcm Name En
Red Clover Sophora flavescensSophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)3.清热解毒药(30-30)
Admet Psa 2 D
136.842145.772
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
4
Es Count Ss O
67
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.0180.0490.064
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.006-7.376-7.524
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1011
Num H Donors
4
Admet Alog P98
0.5371.338
Admet Ext Ppb
-8.35576-8.48419-9.32511
Drug Likeness
0.518
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
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
30
Organic Count
3233
Rad Of Gyration
5.631015.713456.056446.33491
Shadow Xyfrac
0.564210.584470.615680.62196
Shadow Xzfrac
0.679930.72350.740.75676
Shadow Yzfrac
0.65450.689790.69360.72989
Strain Energy
46.6548.6749.0156.5
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
446.121462.116
Molecular Sasa
603.19619.88
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.924820.11420.839421.4043
Shadow Ylength
8.691398.728149.098029.14443
Shadow Zlength
5.045035.140345.239545.52486
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
Molecular Savol
530.776545.682
Molecule Weight
446.44462.44
Num Atom Classes
3233
Num Bridge Bonds
0
Num H Acceptors
1011
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.09934-5.26392-5.56525
Admet Solubility
-3.071-3.92-3.978
Canonical Smiles
C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
Herb Alias Names
6807-83-6MFCD00238700(-)-maackiain-3-O-glucosideCHEBI:9714(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-trioltrifolrhizin(-)-Maackiain 3-O-glucosideSophojaponicin B2(2S,3R,4S,5S,6R)-2-(((6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Minimized Energy
30.432.6940.0954.16
Molecular Weight
446.120
Molecular Volume
323.79327.56336.13337.85
Molecular Weight
446.404462.403
Molecule Formula
C22H22O10
Num Macro Chains
0
Molecular Formula
C22H22O10
Molecular Formula
C22H22O10C22H22O11
Molecular Formula
C22H22O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
3233
Num Explicit Bonds
3738
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
34
Molecular Polar Sasa
194.842200.873
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.099-2.128-2.202
Admet Ext Hepatotoxic
-0.993492-1.78344-2.49274
Admet Unknown Alog P98
0
Molecular Surface Area
383.46392.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
12
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1011
Molecular Polar Surface Area
136.3145.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3230.324
Admet Ext Ppb Applicability#Md
11.607311.701611.8747
Fda Maximum Daily Dose (Fdamdd)
0.0550.0730.271
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.643114.167714.5132
Admet Ext Ppb Applicability#Mdpvalue
0.1239870.1744250.206946
Molecular Fractional Polar Surface Area
0.3550.37
Admet Ext Hepatotoxic Applicability#Md
10.009310.79249.8364
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0007011.7e-057e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0117450.0882450.126294
Quantitative Estimate Of Drug Likeness（Qed）
0.518