ITCMDBv1
IngredientID 30902

Pseudostrychnine

C21H22N2O3

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Herb: 4Ingredient: 1Target: 7Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30902
Core Entity Id
37532
Source Entity Count
1
Preferred Name
Pseudostrychnine
Name En
Pubchem Id
137628395
Smiles Canonical
C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O
Molecular Formula
C21H22N2O3
Molecular Weight
350.4180
Inchikey
HCCFPODVEOBUMM-UHFFFAOYSA-N
Inchi
InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2
Isomeric Smiles
C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O
Cas Id
Ob Score
24.6330
Mol Logp
1.4125
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.7190
Polar Surface Area
53.0100
Molecular Volume
274.7400
Alogp
0.4960

Names

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

Name
Pseudostrychnine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pseudostrychinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudostrychinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudostrychinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pseudostrychnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudostrychnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudostrychnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudostrychnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudostrychnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
pseudostrychinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
马钱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA QIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nut-vomitive Poisonnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-pseudostrychnine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-pseudostrychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinolin-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinoline-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Hydroxystrychnidin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Hydroxystrychnidin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-hydroxystrychnine
Role
alias
Source
HERB_v2
Preferred
No
Name
16-hydroxystrychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-HYDROXY-12-OXA-8,17-DIAZAHEPTACYCLO[15.5.2.0(1),(1)?.0(2),?.0?,(2)(2).0(1)(1),(2)(1).0(1)?,(2)?]TETRACOSA-2(7),3,5,14-TETRAEN-9-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
465-62-3
Role
alias
Source
HERB_v2
Preferred
No
Name
465-62-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-62-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L6C80
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6PG2
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:132666
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132666
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1970129
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1970129
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1970129
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40963589
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40963589
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002703508
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002703508
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002703508
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_042242
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_042242
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_042242
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-99792
Role
alias
Source
TCMBank
Preferred
No
Name
NSC99792
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC99792
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudostrychnine
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001570225
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001570225
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001570225
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Pseudostrychinine马钱子MA QIAN ZINut-vomitive Poisonnut(-)-pseudostrychnine(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinolin-14-one(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinoline-14-one(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one16-Hydroxystrychnidin-10-one16-hydroxystrychnine18-HYDROXY-12-OXA-8,17-DIAZAHEPTACYCLO[15.5.2.0(1),(1)?.0(2),?.0?,(2)(2).0(1)(1),(2)(1).0(1)?,(2)?]TETRACOSA-2(7),3,5,14-TETRAEN-9-ONE465-62-3AC1L6C80AC1Q6PG2CHEBI:132666CHEMBL1970129DTXSID40963589MLS002703508NCI60_042242NSC-99792NSC99792SMR001570225

Cross References

Trusted external identifiers retained for this final record.

Cas
465-62-3
Herb
HBIN041081HBIN041082
Npass
NPC105055
Tcmid
1805623814
Tcmsp
MOL003425
Sym Map
SMIT01901SMIT02511SMIT05498
Tcm Id
1491
Pub Chem
13762839521723446264627
Tcmbank
TCMBANKIN032720TCMBANKIN040661TCMBANKIN054575
Etcm Ingredient
Pseudostrychnine
Itcmdb Generated
ITX-INGREDIENT-206C71A46AE9ITX-INGREDIENT-FD079673157A

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.180834.25452
Jx
1.521521.53892
Jy
1.574531.59387
Bic
0.802540.8107
Cic
0.500360.5196
Phi
2.344742.62654
Sic
0.889450.89476
Log D
0.4010.753
Sc 0
2627
Sc 1
3233
Sc 2
5455
Type
Other ingredients
Alog P
0.4960.818
Chi 0
17.258817.9659
Chi 1
12.649613.1496
Chi 2
12.696513.05
In Ch I
InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16-,18-,19-,20-,21+/m0/s1
Mol Wt
350.4180000000001
Pmi X
215.67237.51
Energy
152.89283.77
Sc 3 C
18
Sc 3 P
9192
Smiles
C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)Oc1([H])c([H])c([H])c([C@]23[C@](O[H])(N(C([H])([H])C2([H])[H])C4([H])[H])C([H])([H])[C@]([H])(C4=C([H])C([H])([H])C([H])([H])O5)[C@@]([H])([C@]5([H])C([H])([H])C6=O)[C@]3([H])N67)c7c1[H]
Zagreb
172176
37 Flag
37
Chi 3 C
2.45444
Chi 3 P
12.643112.8931
Chi V 0
14.596915.304
Chi V 1
10.34599.84591
Chi V 2
8.928169.25429
C Count
21
Kappa 1
15.869116.7603
Kappa 2
4.938275.3719
Kappa 3
1.59981.76937
Mol Log P
1.4125
N Count
2
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.83996.085
Chi 3 Ch
0
Dipole X
-2.666660.92383
Dipole Y
1.985224.52503
Dipole Z
0.781980.84032
Iac Mean
1.458671.47869
In Ch Ikey
HCCFPODVEOBUMM-UHFFFAOYSA-NHCCFPODVEOBUMM-YOQTYQRRSA-N
Is Chiral
0
Ob Score
24.63324.6331527524.633153
Suppress
01
Tcm Name
马钱子
Admet Bbb
-0.752-0.851
Chi V 3 C
1.5387
Chi V 3 P
8.354018.5545
Es Sum D O
13.19713.286
Es Sum T N
0
E Adj Equ
497.761514.214
E Adj Mag
729.528745.95
Hba Count
2
Hbd Count
0
Iac Total
70.977174.3922
Jurs Rasa
0.783290.83871
Jurs Rncg
0.190180.19289
Jurs Rncs
0.124013.66787
Jurs Rpcg
0.304150.31078
Jurs Rpcs
1.951613.0119
Jurs Rpsa
0.161280.2167
Jurs Sasa
452.402476.703
Jurs Tasa
373.4379.438
Jurs Tpsa
103.30472.9646
Num Atoms
2627
Num Bonds
3233
Num Rings
7
Shadow Xy
76.141282.6243
Shadow Xz
51.795352.9873
Shadow Yz
42.599143.5209
Shadow Nu
1.725221.9056
Tcm Name2
MA QIAN ZI
V Adj Equ
305.473319.486
V Adj Mag
384398.93
Mol2 Path
/TCM_database/2003_3d_all/7107.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/马钱子/structure/Pseudostrychnine.mol2
Reference
2, 542, 2542
Chi V 3 Ch
0
Dipole Mag
3.429034.68411
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
12.0912.16
Es Sum Ss O
6.26.273
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.37815.2579
Kappa 2 Am
4.240054.64785
Kappa 3 Am
1.329781.48358
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
01
Num Rings8
01
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.3048.327
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.2062.211
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.2262.355
Es Sum Dss C
1.5771.636
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.3334.368
Jurs Dpsa 1
-113.3-202.329
Jurs Dpsa 3
37.145447.1457
Jurs Fnsa 1
0.625210.71221
Jurs Fnsa 2
-1.21404-1.41171
Jurs Fnsa 3
-0.06287-0.08671
Jurs Fpsa 1
0.287780.37478
Jurs Fpsa 2
0.205080.2729
Jurs Fpsa 3
0.012190.01923
Jurs Pnsa 1
282.851339.516
Jurs Pnsa 2
-549.232-672.964
Jurs Pnsa 3
-28.4423-41.3315
Jurs Ppsa 1
137.187169.551
Jurs Ppsa 3
5.814228.70307
Jurs Wnsa 1
127.962161.848
Jurs Wnsa 2
-248.474-320.804
Jurs Wnsa 3
-12.8674-19.7029
Jurs Wpsa 1
65.397476.7054
Jurs Wpsa 3
2.771653.93729
Num Pi Bonds
0
Tcm Name En
Nut-vomitive Poisonnut
Admet Psa 2 D
53.751
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.4895.531
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.5890.602
Es Sum Sss Nh
0
Es Sum Ssss C
-1.231-1.241
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
0.4970.818
Admet Ext Ppb
-0.847364-2.78968
Drug Likeness
0.719
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
4
Num Fragments
1
Num Hydrogens
2224
Num Ring Bonds
3031
Organic Count
2627
Rad Of Gyration
2.845543.00953
Shadow Xyfrac
0.645220.67465
Shadow Xzfrac
0.621780.64047
Shadow Yzfrac
0.647630.65119
Strain Energy
136.0270.95
Es Count Ss Ch2
67
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
350.163364.179
Molecular Sasa
483.935508.714
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.811812.7433
Shadow Ylength
10.04899.55482
Shadow Zlength
6.687286.84652
Admet Bbb Level
3
Isomeric Smiles
C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)OC1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=CC=CC=C75)O
Molecular Savol
422.523443.034
Molecule Weight
350.45
Num Atom Classes
2627
Num Bridge Bonds
2526
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.75412-4.24445
Admet Solubility
-3.086-3.381
Canonical Smiles
C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O
Herb Alias Names
PseudostrychnineMLS00270350816-Hydroxystrychnidin-10-one465-62-3NSC99792CHEMBL1970129DTXSID40963589NSC-99792NCI60_042242SMR001570225
Minimized Energy
147.7581.94
Molecular Weight
364.180
Molecular Volume
274.74288.46
Molecular Weight
350.4 g/mol350.41364.438
Molecule Formula
C21H22N2O3
Num Macro Chains
0
Molecular Formula
C22H24N2O3
Molecular Formula
C21H22N2O3C22H24N2O3
Molecular Formula
C21H22N2O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
2627
Num Explicit Bonds
3233
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1901.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
75.2731
Num Bridge Head Atoms
9
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.228-1.623
Admet Ext Hepatotoxic
-8.51967-9.72889
Admet Unknown Alog P98
0
Molecular Surface Area
304.76322.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.01
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1470.155
Admet Ext Ppb Applicability#Md
13.773814.3947
Fda Maximum Daily Dose (Fdamdd)
0.941
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.815615.888
Admet Ext Ppb Applicability#Mdpvalue
0.0002831.6e-05
Molecular Fractional Polar Surface Area
0.1640.173
Admet Ext Hepatotoxic Applicability#Md
11.468811.5168
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0010550.001257
Quantitative Estimate Of Drug Likeness（Qed）
0.714