Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10136
- Core Entity Id
- 14430
- Source Entity Count
- 1
- Preferred Name
- Allopseudococain
- Name En
- Pubchem Id
- 638023
- Smiles Canonical
- CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
- Molecular Formula
- C17H21NO4
- Molecular Weight
- 303.3580
- Inchikey
- ZPUCINDJVBIVPJ-YJNKXOJESA-N
- Inchi
- InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
- Isomeric Smiles
- CN1[C@H]2CC[C@@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
- Cas Id
- 518-97-8
- Ob Score
- 34.9269
- Mol Logp
- 1.8677
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7980
- Polar Surface Area
- 55.8400
- Molecular Volume
- 247.9800
- Alogp
- 2.1180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allopseudococain
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Allopseudococain
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Allopseudococain
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allopseudococain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allopseudococain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Allopseudococain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,2S,3R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,3R,5S)-8-methyl-3-(oxo-phenylmethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Allopseudococaine
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Allopseudococaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Allopseudococaine
Role
alias
Source
HERB_v2
Preferred
No
Name
1alphaH,5alphaH-Tropane-2alpha-carboxylic acid, 3alpha-hydroxy-, methyl ester, benzoate (ester) (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
1alphaH,5alphaH-Tropane-2alpha-carboxylic acid, 3alpha-hydroxy-, methyl ester, benzoate (ester) (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1alphaH,5alphaH-Tropane-2alpha-carboxylic acid, 3alpha-hydroxy-, methyl ester, benzoate (ester) (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
518-97-8
Role
alias
Source
HERB_v2
Preferred
No
Name
518-97-8
Role
alias
Source
TCMBank
Preferred
No
Name
518-97-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(endo,endo)]-
Role
alias
Source
TCMBank
Preferred
No
Name
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Allo-psi-cocaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allo-psi-cocaine
Role
alias
Source
TCMBank
Preferred
No
Name
Allo-psi-cocaine
Role
alias
Source
HERB_v2
Preferred
No
Name
Allopseudococaine (6CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Allopseudococaine (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Allopseudococaine (6CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40348534
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40348534
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudoallococaine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudoallococaine
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudoallococaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,2S,3R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1R,2S,3R,5S)-8-methyl-3-phenylcarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Cocaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cocaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Cocaine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)Cocaine
Role
alias
Source
TCMBank
Preferred
No
Name
1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, methyl ester, benzoate (ester)
Role
alias
Source
TCMBank
Preferred
No
Name
2alpha-Carbomethoxy-3beta-(benzoyloxy)tropane
Role
alias
Source
TCMBank
Preferred
No
Name
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2R,3S,5S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoylmethylecgonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cocain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cocaina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ecgonine methyl ester benzoate (ester)
Role
alias
Source
TCMBank
Preferred
No
Name
Kokain
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Cocaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neurocaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Cocain
Role
alias
Source
itcmdb_public
Preferred
No
Name
cocainum
Role
alias
Source
HERB_v2
Preferred
No
Name
古柯;秘鲁古柯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU KE;BI LU GU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coca Shrub;Peru Coca Shrub
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,3R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester(1R,2S,3R,5S)-8-methyl-3-(oxo-phenylmethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester(R)-Allopseudococaine1alphaH,5alphaH-Tropane-2alpha-carboxylic acid, 3alpha-hydroxy-, methyl ester, benzoate (ester) (8CI)518-97-88-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)- (9CI)8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(endo,endo)]-8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)-Allo-psi-cocaineAllopseudococaine (6CI)DTXSID40348534InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2HPseudoallococainemethyl (1R,2S,3R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylatemethyl (1R,2S,3R,5S)-8-methyl-3-phenylcarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylatemethyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylateCocaine(-)-Cocaine(-)Cocaine1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, methyl ester, benzoate (ester)2alpha-Carbomethoxy-3beta-(benzoyloxy)tropane8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2R,3S,5S)-BenzoylmethylecgonineCocainCocainaEcgonine methyl ester benzoate (ester)KokainL-CocaineNeurocainebeta-Cocaincocainum古柯;秘鲁古柯GU KE;BI LU GU KECoca Shrub;Peru Coca Shrub
Cross References
Trusted external identifiers retained for this final record.
Cas
518-97-8
Hit
C1115
Herb
HBIN015237HBIN021188
Npass
NPC281104
Tcmid
3860
Tcmsp
MOL011949
Sym Map
SMIT12779SMIT14724
Tcm Id
245805554
Pub Chem
638023446220
Tcmbank
TCMBANKIN015423TCMBANKIN000030TCMBANKIN055463
Etcm Ingredient
AllopseudococainCocaine
Itcmdb Generated
ITX-INGREDIENT-64467A6B4CB3ITX-INGREDIENT-C933D0F5F34CITX-INGREDIENT-86E47905EF8A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
1.71851
Jy
1.81231
Bic
0.79861
Cic
0.57976
Phi
4.37987
Sic
0.86999
Log D
1.017
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
2.118
Chi 0
15.6899
Chi 1
10.6134
Chi 2
9.43014
In Ch I
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
Mol Wt
303.3580000000001
Pmi X
161.052
Cas Id
518-97-8
Energy
69.7
Sc 3 C
8
Sc 3 P
47
Smiles
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Zagreb
116
Chi 3 C
1.41104
Chi 3 P
8.36404
Chi V 0
12.8977
Chi V 1
7.67307
Chi V 2
6.05842
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
1.8677
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.661
Chi 3 Ch
0
Dipole X
0.12384
Dipole Y
-1.80724
Dipole Z
-2.8141
Iac Mean
1.47915
In Ch Ikey
ZPUCINDJVBIVPJ-YJNKXOJESA-N
Is Chiral
0
Ob Score
34.9268967234.92689734.927
Suppress
0
Tcm Name
古柯;秘鲁古柯
Admet Bbb
-0.382
Chi V 3 C
0.74914
Chi V 3 P
4.95546
Es Sum D O
24.485
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
0
Iac Total
63.6039
Jurs Rasa
0.81671
Jurs Rncg
0.1744
Jurs Rncs
1.00908
Jurs Rpcg
0.3407
Jurs Rpcs
1.48121
Jurs Rpsa
0.18328
Jurs Sasa
455.129
Jurs Tasa
371.709
Jurs Tpsa
83.4198
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
72.5723
Shadow Xz
54.6302
Shadow Yz
40.4094
Shadow Nu
1.82427
Tcm Name2
GU KE;BI LU GU KE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1532.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.34672
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
10.624
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3401
Kappa 2 Am
6.2814
Kappa 3 Am
2.87204
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.89
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.511
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.661
Es Sum S Ch3
3.423
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.23
Jurs Dpsa 1
-232.925
Jurs Dpsa 3
38.8984
Jurs Fnsa 1
0.75588
Jurs Fnsa 2
-1.38262
Jurs Fnsa 3
-0.06951
Jurs Fpsa 1
0.24411
Jurs Fpsa 2
0.20989
Jurs Fpsa 3
0.01596
Jurs Pnsa 1
344.027
Jurs Pnsa 2
-629.268
Jurs Pnsa 3
-31.6334
Jurs Ppsa 1
111.102
Jurs Ppsa 3
7.26506
Jurs Wnsa 1
156.576
Jurs Wnsa 2
-286.398
Jurs Wnsa 3
-14.3973
Jurs Wpsa 1
50.5657
Jurs Wpsa 3
3.30654
Num Pi Bonds
0
Tcm Name En
Coca Shrub;Peru Coca Shrub
Admet Psa 2 D
55.814
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.666
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.339
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.118
Admet Ext Ppb
8.06797
Drug Likeness
0.798
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
2.96369
Shadow Xyfrac
0.61177
Shadow Xzfrac
0.62902
Shadow Yzfrac
0.62142
Strain Energy
27.88
Es Count Ss Ch2
3
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
303.147
Molecular Sasa
494.34
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5871
Shadow Ylength
9.42439
Shadow Zlength
6.89981
Admet Bbb Level
2
Isomeric Smiles
CN1[C@H]2CC[C@@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Molecular Savol
430.705
Molecule Weight
303.39
Num Atom Classes
20
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.47056
Admet Solubility
-3.385
Canonical Smiles
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Herb Alias Names
Pseudoallococaine518-97-8Allo-psi-cocaine(R)-AllopseudococaineAllopseudococaine (6CI)DTXSID403485341alphaH,5alphaH-Tropane-2alpha-carboxylic acid, 3alpha-hydroxy-, methyl ester, benzoate (ester) (8CI)8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)-8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)- (9CI)
Minimized Energy
41.82
Molecular Weight
303.150
Molecular Volume
247.98
Molecular Weight
303.35
Molecule Formula
C17H21NO4
Num Macro Chains
0
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
77.5163
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.597
Admet Ext Hepatotoxic
-10.1611
Admet Unknown Alog P98
0
Molecular Surface Area
308.36
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
55.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
12.3211
Fda Maximum Daily Dose (Fdamdd)
0.771
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0064
Admet Ext Ppb Applicability#Mdpvalue
0.043531
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
11.8726
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00027
Quantitative Estimate Of Drug Likeness（Qed）
0.798