Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Target: 7Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34101
- Core Entity Id
- 41099
- Source Entity Count
- 1
- Preferred Name
- Strychine
- Name En
- Pubchem Id
- 22833295
- Smiles Canonical
- O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
- Molecular Formula
- C21H22N2O2
- Molecular Weight
- 334.4190
- Inchikey
- GOOCRIHPADOQAS-ZNUXJMJHSA-N
- Inchi
- InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
- Isomeric Smiles
- C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75
- Cas Id
- 57-24-9
- Ob Score
- Mol Logp
- 2.0925
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6810
- Polar Surface Area
- 32.7800
- Molecular Volume
- 261.7000
- Alogp
- 1.1450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Strychine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Strychine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strychine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strychine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Strychnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Strychnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strychnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Strychnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strychnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
strychine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
马钱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA QIAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Strychnine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Strychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-24-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-24-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1909461
Role
alias
Source
TCMBank
Preferred
No
Name
Estricnina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estricnina
Role
alias
Source
HERB_v2
Preferred
No
Name
Gopher bait
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gopher bait
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanaseed
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanaseed
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strychinos
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychinos
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strychnidin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strychnidin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychnin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strychnin
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychninum
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychninum
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Strychnine马钱子MA QIAN ZI(-)-Strychnine57-24-9CHEMBL1909461EstricninaGopher baitSanaseedStrychinosStrychnidin-10-oneStrychninStrychninum8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
57-24-9
Herb
HBIN044999HBIN045003
Tcmid
2039423481
Sym Map
SMIT01767SMIT17808
Tcm Id
2397423975737739
Pub Chem
228332954410715304
Tcmbank
TCMBANKIN012027TCMBANKIN039249
Etcm Ingredient
Strychnine
Itcmdb Generated
ITX-INGREDIENT-D809D0D432D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05366
Jx
1.51566
Jy
1.56361
Bic
0.78408
Cic
0.59019
Phi
2.2656
Sic
0.8729
Log D
0.256
Sc 0
25
Sc 1
31
Sc 2
51
Type
Blood ingredients,Other ingredients,QC ingredientsOther ingredients
Alog P
1.145
Chi 0
16.3361
Chi 1
12.2876
Chi 2
12.0522
In Ch I
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
Mol Wt
334.419
Pmi X
197.47
Cas Id
57-24-9
Energy
89.42
Sc 3 C
15
Sc 3 P
85
Smiles
c1([H])c([H])c([C@@]2([C@]([H])([C@]3([H])[C@]4([H])C([H])([H])C5=O)N56)[C@](N(C([H])([H])C2([H])[H])C7([H])[H])([H])C([H])([H])[C@@]3([H])C7=C([H])C([H])([H])O4)c6c([H])c1[H]
Zagreb
164
37 Flag
37
Chi 3 C
2.01179
Chi 3 P
11.9188
Chi V 0
14.2271
Chi V 1
9.75027
Chi V 2
8.77686
C Count
21
Kappa 1
14.9844
Kappa 2
4.88119
Kappa 3
1.60775
Mol Log P
2.0925
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.506
Chi 3 Ch
0
Dipole X
-2.73153
Dipole Y
2.66996
Dipole Z
-0.1232
Iac Mean
1.41956
In Ch Ikey
QMGVPVSNSZLJIA-FVWCLLPLSA-N
Is Chiral
0
Suppress
0
Tcm Name
马钱子
Admet Bbb
-0.321
Chi V 3 C
1.40908
Chi V 3 P
8.21702
Es Sum D O
13.175
Es Sum T N
0
E Adj Equ
469.122
E Adj Mag
680.587
Hba Count
2
Hbd Count
0
Iac Total
66.7195
Jurs Rasa
0.84124
Jurs Rncg
0.22931
Jurs Rncs
3.48893
Jurs Rpcg
0.37848
Jurs Rpcs
3.93079
Jurs Rpsa
0.15875
Jurs Sasa
437.834
Jurs Tasa
368.327
Jurs Tpsa
69.5063
Num Atoms
25
Num Bonds
31
Num Rings
7
Shadow Xy
72.6702
Shadow Xz
49.6993
Shadow Yz
42.1976
Shadow Nu
1.60991
V Adj Equ
291.534
V Adj Mag
369.16
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/马钱子/structure/Strychnine.mol2
Chi V 3 Ch
0
Dipole Mag
3.82166
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
6.249
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5402
Kappa 2 Am
4.1831
Kappa 3 Am
1.33227
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.754
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.636
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.334
Es Sum Dss C
1.863
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.911
Jurs Dpsa 1
-167.808
Jurs Dpsa 3
35.7278
Jurs Fnsa 1
0.69163
Jurs Fnsa 2
-1.12568
Jurs Fnsa 3
-0.06335
Jurs Fpsa 1
0.30836
Jurs Fpsa 2
0.18044
Jurs Fpsa 3
0.01825
Jurs Pnsa 1
302.821
Jurs Pnsa 2
-492.86
Jurs Pnsa 3
-27.7364
Jurs Ppsa 1
135.013
Jurs Ppsa 3
7.99144
Jurs Wnsa 1
132.585
Jurs Wnsa 2
-215.791
Jurs Wnsa 3
-12.1439
Jurs Wpsa 1
59.1133
Jurs Wpsa 3
3.49892
Num Pi Bonds
0
Tcm Name En
MA QIAN ZI
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
32.935
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.963
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.064
Es Sum Sss Nh
0
Es Sum Ssss C
0.13
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
1.145
Admet Ext Ppb
-3.95061
Drug Likeness
0.681
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
30
Organic Count
25
Rad Of Gyration
2.9882
Shadow Xyfrac
0.72436
Shadow Xzfrac
0.6189
Shadow Yzfrac
0.67716
Strain Energy
26.47
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
334.168
Molecular Sasa
480.953
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3701
Shadow Ylength
8.82339
Shadow Zlength
7.06254
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
2
Isomeric Smiles
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75
Molecular Savol
419.35
Molecule Weight
334.4
Num Atom Classes
25
Num Bridge Bonds
25
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.19759
Admet Solubility
-4.052
Canonical Smiles
C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75
Minimized Energy
62.95
Molecular Weight
334.170
Molecular Volume
261.7
Molecular Weight
334.41334.412
Molecule Formula
C21H22N2O2C21H22N2O2|C23H26N2O4
Num Macro Chains
0
Molecular Formula
C21H22N2O2
Molecular Formula
C21H22N2O2
Molecular Formula
C21H22N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
39.7715
Num Bridge Head Atoms
9
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.697
Admet Ext Hepatotoxic
-11.0718
Admet Unknown Alog P98
0
Molecular Surface Area
292.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
32.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.082
Admet Ext Ppb Applicability#Md
15.201
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.9371
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.112
Admet Ext Hepatotoxic Applicability#Md
12.2134
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
6.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.681