Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 2Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33595
- Core Entity Id
- 40535
- Source Entity Count
- 1
- Preferred Name
- Sophojaponicin
- Name En
- Pubchem Id
- 44257440
- 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-IIIJXXBKSA-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-/m1/s1
- Isomeric Smiles
- C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
- Cas Id
- 30142-39-3
- Ob Score
- 41.5059
- 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
- 328.2500
- Alogp
- 0.5370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sophojaponicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophojaponicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sophojaponicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sophojaponicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sophojaponicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
槐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pagodatree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Maackiain 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Maackiain 3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12070032
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12070032
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpha-Maackiain-Mono-Beta-D-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-maackiain-mono-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Maackiain-mono-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
槐根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUAI GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pagodatree Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
sophoraponicin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
槐HUAIJapanese Pagodatree(+)-Maackiain 3-O-glucosideLMPK12070032Alpha-Maackiain-Mono-Beta-D-Glucoside槐根HUAI GENJapanese Pagodatree Rootsophoraponicin
Cross References
Trusted external identifiers retained for this final record.
Cas
30142-39-3
Herb
HBIN044346HBIN015598HBIN044388
Npass
NPC241471
Tcmid
200632359331466
Tcmsp
MOL003647
Sym Map
SMIT01620SMIT01816SMIT05686SMIT19318
Tcm Id
88489823932
Pub Chem
44257440
Tcmbank
TCMBANKIN054502TCMBANKIN046173TCMBANKIN058559
Etcm Ingredient
Sophojaponicinalpha-Maackiain-mono-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-82B0B199D4D9ITX-INGREDIENT-FA1B9C05A790ITX-INGREDIENT-E5230A1EA5F2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84313
Jx
1.16927
Jy
1.24965
Bic
0.70824
Cic
1.15686
Phi
5.04123
Sic
0.76862
Log D
0.537
Sc 0
32
Sc 1
37
Sc 2
56
Type
Other ingredients
Alog P
0.537
Chi 0
21.9824
Chi 1
15.5292
Chi 2
14.5673
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-/m1/s1
Mol Wt
446.4080000000002
Pmi X
172.724
Cas Id
30142-39-3
Energy
80.82
Sc 3 C
14
Sc 3 P
82
Smiles
O1[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@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]
Zagreb
186
Chi 3 C
2.3258
Chi 3 P
13.7596
Chi V 0
16.7879
Chi V 1
10.3735
Chi V 2
8.214
Kappa 1
22.4631
Kappa 2
8.89668
Kappa 3
3.88161
Mol Log P
0.2036999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.509
Chi 3 Ch
0
Dipole X
-0.46102
Dipole Y
-13.6053
Dipole Z
0.73003
Iac Mean
1.5061
In Ch Ikey
VGSYCWGXBYZLLE-IIIJXXBKSA-N
Is Chiral
0
Ob Score
41.50591573
Suppress
1
Tcm Name
槐
Chi V 3 C
1.06628
Chi V 3 P
6.3345
Es Sum D O
0
Es Sum T N
0
E Adj Equ
559.278
E Adj Mag
762.424
Hba Count
6
Hbd Count
4
Iac Total
81.3297
Jurs Rasa
0.56519
Jurs Rncg
0.1083
Jurs Rncs
4.52591
Jurs Rpcg
0.12158
Jurs Rpcs
0.93973
Jurs Rpsa
0.4348
Jurs Sasa
614.081
Jurs Tasa
347.073
Jurs Tpsa
267.008
Num Atoms
32
Num Bonds
37
Num Rings
6
Shadow Xy
109.857
Shadow Xz
74.1157
Shadow Yz
34.0908
Shadow Nu
3.82702
Tcm Name2
HUAI
V Adj Equ
383.306
V Adj Mag
459.5
Mol2 Path
/TCM_database/2003_3d_all/7810.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
13.6326
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
39.413
Es Sum Ss O
34.234
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.6331
Kappa 2 Am
7.81847
Kappa 3 Am
3.31855
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
8.938
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.854
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
-125.715
Jurs Dpsa 3
122.867
Jurs Fnsa 1
0.60236
Jurs Fnsa 2
-2.18872
Jurs Fnsa 3
-0.16376
Jurs Fpsa 1
0.39763
Jurs Fpsa 2
0.62816
Jurs Fpsa 3
0.03632
Jurs Pnsa 1
369.898
Jurs Pnsa 2
-1344.05
Jurs Pnsa 3
-100.561
Jurs Ppsa 1
244.183
Jurs Ppsa 3
22.3065
Jurs Wnsa 1
227.148
Jurs Wnsa 2
-825.354
Jurs Wnsa 3
-61.7524
Jurs Wpsa 1
149.948
Jurs Wpsa 3
13.698
Num Pi Bonds
0
Tcm Name En
Japanese Pagodatree
Admet Psa 2 D
136.842
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.064
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.006
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
0.537
Admet Ext Ppb
-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
32
Rad Of Gyration
5.63899
Shadow Xyfrac
0.61152
Shadow Xzfrac
0.71518
Shadow Yzfrac
0.72624
Strain Energy
46.35
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
446.121
Molecular Sasa
603.19
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.9148
Shadow Ylength
9.02064
Shadow Zlength
5.20373
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
Molecular Savol
530.776
Molecule Weight
446.41|446.44
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.09934
Admet Solubility
-3.071
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
(+)-Maackiain 3-O-glucosideLMPK12070032
Minimized Energy
34.47
Molecular Weight
446.120
Molecular Volume
328.25
Molecular Weight
446.404
Molecule Formula
C22H22O10
Num Macro Chains
0
Molecular Formula
C22H22O10
Molecular Formula
C22H22O10
Molecular Formula
C22H22O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1620.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
194.842
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.202
Admet Ext Hepatotoxic
-0.993492
Admet Unknown Alog P98
0
Molecular Surface Area
383.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
136.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.323
Admet Ext Ppb Applicability#Md
11.6073
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6431
Admet Ext Ppb Applicability#Mdpvalue
0.206946
Molecular Fractional Polar Surface Area
0.355
Admet Ext Hepatotoxic Applicability#Md
9.8364
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000701
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.126294
Quantitative Estimate Of Drug Likeness（Qed）
0.518