Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 11Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33593
- Core Entity Id
- 40533
- Source Entity Count
- 1
- Preferred Name
- Sophocarpine
- Name En
- Pubchem Id
- 115269
- Smiles Canonical
- O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
- Molecular Formula
- C15H22N2O
- Molecular Weight
- 246.3540
- Inchikey
- AAGFPTSOPGCENQ-JLNYLFASSA-N
- Inchi
- InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
- Isomeric Smiles
- C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4
- Cas Id
- 6483-15-4
- Ob Score
- 64.2640
- Mol Logp
- 1.6477
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6490
- Polar Surface Area
- 23.5500
- Molecular Volume
- 207.5100
- Alogp
- 1.3940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sophocarpine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-sophocarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-sophocarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophocarpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sophocarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sophocarpine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦豆子;甘肃槐树;山豆根;苦参;白刺花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU DOU ZI;GAN SU HUAI SHU;SHAN DOU GEN;KU SHEN;BAI CI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FoxtaiI-Iike Sophora ;Thickfruit Sophora;Tonkin Sophora Root;Lightyellow Sophora;Vetchleaf Sophora
Role
TCM_name_en
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
(+)-oxysophocarpine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-(7aS,13aR,13bR,13cS)-2,3,6,7,7a,8,13,13a,13b,13c-Decahydro-1H,5H,10H-dipyrido[2,1-f:3,2,1-ij][1,6]naphthyridin-10-one
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Sophocarpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,14-Didehydromatridin-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,14-Didehydromatridin-15-one
Role
alias
Source
TCMBank
Preferred
No
Name
13,14-Didehydromatridin-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
13,14-Didehydromatrine
Role
alias
Source
HERB_v2
Preferred
No
Name
13,14-Didehydromatrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
145572-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
145572-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
145572-44-7 (MONOHYDRATE)
Role
alias
Source
TCMBank
Preferred
No
Name
1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)-
Role
alias
Source
TCMBank
Preferred
No
Name
6483-15-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6483-15-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-122681
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1020
Role
alias
Source
TCMBank
Preferred
No
Name
Matridin-15-one, 13,14-didehydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Matridin-15-one, 13,14-didehydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matridin-15-one, 13,14-didehydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Matridin-15-one, 13,14-didehydro- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Sophocarpine
Role
alias
Source
TCMBank
Preferred
No
Name
Sophocarpine
Role
alias
Source
HERB_v2
Preferred
No
Name
Sophoridine hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophoridine hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC5282946
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC5282946
Role
alias
Source
TCMBank
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.
(-)-sophocarpine山豆根苦蔘苦豆子;甘肃槐树;山豆根;苦参;白刺花KU DOU ZI;GAN SU HUAI SHU;SHAN DOU GEN;KU SHEN;BAI CI HUAFoxtaiI-Iike Sophora ;Thickfruit Sophora;Tonkin Sophora Root;Lightyellow Sophora;Vetchleaf SophoraSophora flavescensSophora tonkinensis(+)-oxysophocarpine(-)-(7aS,13aR,13bR,13cS)-2,3,6,7,7a,8,13,13a,13b,13c-Decahydro-1H,5H,10H-dipyrido[2,1-f:3,2,1-ij][1,6]naphthyridin-10-one(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one13,14-Didehydromatridin-15-one13,14-Didehydromatrine145572-44-7145572-44-7 (MONOHYDRATE)1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)-6483-15-4AIDS-122681BB_NC-1020Matridin-15-one, 13,14-didehydro-Matridin-15-one, 13,14-didehydro- (9CI)Sophoridine hydrateZINC52829462.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
6483-15-4
Hit
C0646
Herb
HBIN044342HBIN044343
Npass
NPC127430NPC171412
Tcmid
20061
Tcmsp
MOL003627
Sym Map
SMIT00185
Tcm Id
15779239292393023931900
Pub Chem
115269
Tcmbank
TCMBANKIN009847TCMBANKIN054299TCMBANKIN057274TCMBANKIN058603
Etcm Ingredient
(-)-sophocarpineSophocarpine
Itcmdb Generated
ITX-INGREDIENT-1CB338E128BEITX-INGREDIENT-53B255169545ITX-INGREDIENT-626CD48D1D22ITX-INGREDIENT-A4FFEE960C21ITX-INGREDIENT-FE9C206C43E1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28103
Jx
1.64183
Jy
1.69628
Bic
0.72532
Cic
0.88888
Phi
2.50632
Sic
0.78683
Log D
-0.167
Sc 0
18
Sc 1
21
Sc 2
31
Type
Blood ingredients,Other ingredients
Alog P
1.394
Chi 0
12.1125
Chi 1
8.84333
Chi 2
8.094768.09477
In Ch I
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
Mol Wt
246.3539999999999
Pmi X
101.906101.92694.2168
Cas Id
6483-15-4
Energy
25.1130.2130.94
Sc 3 C
7
Sc 3 P
46
Smiles
C1([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2([H])[H])[C@]([H])([C@@]2([H])[C@@]([H])(C([H])([H])C([H])=C([H])C3=O)N3C4([H])[H])[C@@]4([H])C1([H])[H]C1([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])C3([H])[H])[C@]4([H])N(C(=O)C([H])=C([H])C4([H])[H])C2([H])[H])N3C1([H])[H]C1([H])([H])[C@]2([H])[C@@]([H])([C@@]([H])([C@]3([H])N(C(=O)C([H])=C([H])C3([H])[H])C2([H])[H])C([H])([H])C([H])([H])C4([H])[H])N4C([H])([H])C1([H])[H]C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4
Zagreb
104
37 Flag
37
Chi 3 C
1.08839
Chi 3 P
7.44787
Chi V 0
10.9236
Chi V 1
7.55606
Chi V 2
6.43097
C Count
15
Kappa 1
11.7959
Kappa 2
4.52861
Kappa 3
1.81474
Mol Log P
1.6477
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.615
Chi 3 Ch
0
Dipole X
-2.13723-2.459161.72669
Dipole Y
-3.46894-3.689113.22939
Dipole Z
-0.43678-0.561470.43992
Iac Mean
1.35415
In Ch Ikey
AAGFPTSOPGCENQ-JLNYLFASSA-N
Is Chiral
0
Ob Score
64.26464.26433264.26433236
Suppress
0
Tcm Name
山豆根苦蔘苦豆子;甘肃槐树;山豆根;苦参;白刺花
Admet Bbb
-0.103
Chi V 3 C
0.76731
Chi V 3 P
5.59315
Es Sum D O
12.089
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
1
Hbd Count
0
Iac Total
54.1663
Jurs Rasa
0.852670.856630.86233
Jurs Rncg
0.25983
Jurs Rncs
0.625141.0798
Jurs Rpcg
0.77061
Jurs Rpcs
6.51432
Jurs Rpsa
0.137660.143360.14732
Jurs Sasa
388.345388.523393.517
Jurs Tasa
331.132332.823339.344
Jurs Tpsa
54.172955.699557.2128
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
63.811463.812765.8723
Shadow Xz
37.850237.87738.8341
Shadow Yz
30.157331.920931.9423
Shadow Nu
2.003692.004992.23755
Tcm Name2
KU DOU ZI;GAN SU HUAI SHU;SHAN DOU GEN;KU SHEN;BAI CI HUA
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/(-)-sophocarpine.mol2; /TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/(+)-oxysophocarpine.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/(-)-sophocarpine.mol2/TCM_database/2003_3d_all/7809.mol2
Reference
4, 546, 564, 593, 658
Chi V 3 Ch
0
Dipole Mag
3.897463.899454.46902
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0352
Kappa 2 Am
4.08818
Kappa 3 Am
1.59823
Num Hdonors
0
Num Chains
1
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
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
3.894
Es Sum Dss C
0.27
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.933
Jurs Dpsa 1
-308.983-312.2-314.921
Jurs Dpsa 3
24.455324.607625.0106
Jurs Fnsa 1
0.892590.901770.90546
Jurs Fnsa 2
-1.02949-1.04008-1.04434
Jurs Fnsa 3
-0.05517-0.05648-0.05763
Jurs Fpsa 1
0.094530.098220.1074
Jurs Fpsa 2
0.029210.030350.03319
Jurs Fpsa 3
0.006770.006860.00698
Jurs Pnsa 1
350.361351.25351.633
Jurs Pnsa 2
-404.094-405.119-405.561
Jurs Pnsa 3
-21.7081-21.9415-22.3789
Jurs Ppsa 1
36.71238.161142.2671
Jurs Ppsa 3
2.631792.666182.74716
Jurs Wnsa 1
136.123136.555138.223
Jurs Wnsa 2
-157-157.498-159.421
Jurs Wnsa 3
-8.52476-8.54252-8.69072
Jurs Wpsa 1
14.256914.826516.6328
Jurs Wpsa 3
1.022041.035871.08105
Num Pi Bonds
0
Tcm Name En
FoxtaiI-Iike Sophora ;Thickfruit Sophora;Tonkin Sophora Root;Lightyellow Sophora;Vetchleaf Sophora 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
24.005
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.033
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.777
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.394
Admet Ext Ppb
-3.44908
Drug Likeness
0.649
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
2
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
20
Organic Count
18
Rad Of Gyration
2.278382.278542.31173
Shadow Xyfrac
0.707390.72136
Shadow Xzfrac
0.691820.72654
Shadow Yzfrac
0.723510.72465
Strain Energy
5.386.068.03
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
246.173
Molecular Sasa
432.718
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.473510.473810.9361
Shadow Ylength
8.445868.445948.51481
Shadow Zlength
4.887515.223725.22726
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4
Molecular Savol
372.751
Molecule Weight
246.39
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.93026
Admet Solubility
-3.208
Canonical Smiles
C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4
Herb Alias Names
6483-15-4145572-44-713,14-Didehydromatridin-15-one(-)-SophocarpineSophoridine hydrateMatridin-15-one, 13,14-didehydro-13,14-Didehydromatrine(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)-
Minimized Energy
17.0824.8324.88
Molecular Weight
246.170
Molecular Volume
207.51208.54208.88
Molecular Weight
246.348246.35 g/mol
Molecule Formula
C15H22N2O
Num Macro Chains
0
Molecular Formula
C15H22N2O
Molecular Formula
C15H22N2O
Molecular Formula
C15H22N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.31
Admet Ext Hepatotoxic
-5.4219
Admet Unknown Alog P98
0
Molecular Surface Area
242.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
23.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
14.1168
Fda Maximum Daily Dose (Fdamdd)
0.2370.474
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9131
Admet Ext Ppb Applicability#Mdpvalue
0.0000616.1e-05
Molecular Fractional Polar Surface Area
0.097
Admet Ext Hepatotoxic Applicability#Md
10.2277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000374
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.053609
Quantitative Estimate Of Drug Likeness（Qed）
0.649