ITCMDBv1
IngredientID 30903

Tropine

C8H15NO

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Herb: 8Ingredient: 1Target: 4Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30903
Core Entity Id
37533
Source Entity Count
1
Preferred Name
Tropine
Name En
Pubchem Id
449293
Smiles Canonical
CN1C2CCC1CC(C2)O
Molecular Formula
C8H15NO
Molecular Weight
141.2140
Inchikey
CYHOMWAPJJPNMW-DHBOJHSNSA-N
Inchi
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8?
Isomeric Smiles
CN1[C@@H]2CC[C@H]1CC(C2)O
Cas Id
135-97-7
Ob Score
47.7760
Mol Logp
0.6039
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.5340
Polar Surface Area
23.4700
Molecular Volume
128.6200
Alogp
0.2710

Names

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

Name
Pseudotropine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pseudotropine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudotropine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudotropine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudotropine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudotropine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tropine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tropine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tropine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tropine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛曼陀罗根;曼陀罗根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
赛莨菪;藏茄;莨菪根;曼陀罗子;毛曼陀罗根;藏茄(山莨菪);曼陀罗根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO MAN TUO LUO GEN;MAN TUO LUO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SAI LANG DANG;MAN TUO LUO GEN;ZANG QIE;LANG DANG GEN;MAN TUO LUO ZI;MAO MAN TUO LUO GEN;MAO MAN TUO LUO GEN;SAI LANG DANG;MAN TUO LUO ZI;ZANG QIE;LANG DANG GEN;MAN TUO LUO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Anisodus;Hindu Datura Root ;Tangut Anisodus ;Black Henbane Root;Hindu Datura Seed;Hairy Datura Root;Hairy Datura Root ;Common Anisodus;Hindu Datura Seed ;Tangut Anisodus;BIack Henbane Root;Hindu Datura Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hairy Datura Root;Hindu Datura Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane
Role
alias
Source
TCMBank
Preferred
No
Name
(3-exo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3-exo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane
Role
alias
Source
TCMBank
Preferred
No
Name
120-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
120-29-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
135-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
135-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pseudotropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Pseudotropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Tropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Tropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Tropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
A804485
Role
alias
Source
TCMBank
Preferred
No
Name
A804485
Role
alias
Source
SymMap_v2
Preferred
No
Name
A807009
Role
alias
Source
TCMBank
Preferred
No
Name
A807009
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:57493
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57493
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:57554
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57554
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pseudotropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudotropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudotropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudotropine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZB006875
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB006875
Role
alias
Source
TCMBank
Preferred
No
Name
pseudotropinium
Role
alias
Source
TCMBank
Preferred
No
Name
pseudotropinium
Role
alias
Source
SymMap_v2
Preferred
No
Name
psi-Tropine
Role
alias
Source
HERB_v2
Preferred
No
Name
psi-Tropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
tropinium
Role
alias
Source
SymMap_v2
Preferred
No
Name
tropinium
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Pseudotropine毛曼陀罗根;曼陀罗根赛莨菪;藏茄;莨菪根;曼陀罗子;毛曼陀罗根;藏茄(山莨菪);曼陀罗根MAO MAN TUO LUO GEN;MAN TUO LUO GENSAI LANG DANG;MAN TUO LUO GEN;ZANG QIE;LANG DANG GEN;MAN TUO LUO ZI;MAO MAN TUO LUO GEN;MAO MAN TUO LUO GEN;SAI LANG DANG;MAN TUO LUO ZI;ZANG QIE;LANG DANG GEN;MAN TUO LUO GENCommon Anisodus;Hindu Datura Root ;Tangut Anisodus ;Black Henbane Root;Hindu Datura Seed;Hairy Datura Root;Hairy Datura Root ;Common Anisodus;Hindu Datura Seed ;Tangut Anisodus;BIack Henbane Root;Hindu Datura RootHairy Datura Root;Hindu Datura Root(1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium(1R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol(3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane(3-exo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane120-29-6135-97-73-Pseudotropanol3-Tropanol3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol3beta-TropanolA804485A807009CHEBI:57493CHEBI:57554PseudotropanolZB006875pseudotropiniumpsi-Tropinetropinium

Cross References

Trusted external identifiers retained for this final record.

Cas
135-97-7
Herb
HBIN041084HBIN047257
Npass
NPC178263
Tcmid
1805822034
Tcmsp
MOL011529
Sym Map
SMIT00818
Pub Chem
44929361019568424
Tcmbank
TCMBANKIN010981TCMBANKIN017577TCMBANKIN050799TCMBANKIN051843
Drug Bank
DB04026
Etcm Ingredient
PseudotropineTropineβ-tropine
Itcmdb Generated
ITX-INGREDIENT-302C1823AC71ITX-INGREDIENT-37D60BD743D5ITX-INGREDIENT-A6A36CECB8ACITX-INGREDIENT-A7F5D698C0D9ITX-INGREDIENT-B22B6E8482DD

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.52192
Jx
2.03231
Jy
2.1081
Bic
0.729
Cic
0.79999
Phi
1.46125
Sic
0.75917
Log D
-1.272
Sc 0
10
Sc 1
11
Sc 2
16
Type
Other ingredients
Alog P
0.271
Chi 0
7.13782
Chi 1
4.77085
Chi 2
4.5332
In Ch I
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8?
Mol Wt
141.214
Pmi X
33.501933.8813
Cas Id
135-97-7
Energy
18.0138.56
Sc 3 C
4
Sc 3 P
21
Smiles
CN1C2CCC1CC(C2)O[C@@]12([H])N([C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])C(O[H])([H])C2([H])[H])C([H])([H])[H][C@]12([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C(O[H])([H])C1([H])[H])C([H])([H])C2([H])[H]
Zagreb
54
Chi 3 C
0.81445
Chi 3 P
3.80562
Chi V 0
6.4549
Chi V 1
4.1713
Chi V 2
3.67569
Kappa 1
6.69421
Kappa 2
2.25
Kappa 3
1.01587
Mol Log P
0.6038999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.593
Chi 3 Ch
0
Dipole X
-0.11597-0.14822
Dipole Y
-0.00255-0.08363
Dipole Z
-0.23691-0.74113
Iac Mean
1.33972
In Ch Ikey
CYHOMWAPJJPNMW-DHBOJHSNSA-N
Is Chiral
0
Ob Score
47.77647.7760235447.776024
Suppress
0
Tcm Name
毛曼陀罗根;曼陀罗根赛莨菪;藏茄;莨菪根;曼陀罗子;毛曼陀罗根;藏茄(山莨菪);曼陀罗根
Admet Bbb
-0.453
Chi V 3 C
0.53636
Chi V 3 P
3.07335
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
1
Iac Total
33.493
Jurs Rasa
0.794420.84637
Jurs Rncg
0.49102
Jurs Rncs
17.572124.3064
Jurs Rpcg
0.70209
Jurs Rpcs
12.20945.25682
Jurs Rpsa
0.153620.20557
Jurs Sasa
271.384279.096
Jurs Tasa
221.721229.691
Jurs Tpsa
41.692257.3754
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
30.671131.4635
Shadow Xz
29.645631.1466
Shadow Yz
27.222128.1142
Shadow Nu
1.25061.25461
Tcm Name2
MAO MAN TUO LUO GEN;MAN TUO LUO GENSAI LANG DANG;MAN TUO LUO GEN;ZANG QIE;LANG DANG GEN;MAN TUO LUO ZI;MAO MAN TUO LUO GEN;MAO MAN TUO LUO GEN;SAI LANG DANG;MAN TUO LUO ZI;ZANG QIE;LANG DANG GEN;MAN TUO LUO GEN
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/7108.mol2/TCM_database/2003_3d_all/8669.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
0.263770.76041
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
9.381
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.61905
Kappa 2 Am
2.20764
Kappa 3 Am
0.99182
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dss C
0
Es Sum S Ch3
2.188
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.437
Jurs Dpsa 1
-179.121-204.706
Jurs Dpsa 3
21.114526.5937
Jurs Fnsa 1
0.830010.86673
Jurs Fnsa 2
-0.66409-0.69347
Jurs Fnsa 3
-0.07287-0.09247
Jurs Fpsa 1
0.133260.16998
Jurs Fpsa 2
0.010830.01382
Jurs Fpsa 3
0.002820.00494
Jurs Pnsa 1
225.252241.901
Jurs Pnsa 2
-180.221-193.542
Jurs Pnsa 3
-19.7737-25.8064
Jurs Ppsa 1
37.19546.1315
Jurs Ppsa 3
0.787221.34082
Jurs Wnsa 1
61.129767.5138
Jurs Wnsa 2
-48.9091-54.017
Jurs Wnsa 3
-5.36625-7.20249
Jurs Wpsa 1
10.38112.5193
Jurs Wpsa 3
0.219710.36387
Num Pi Bonds
0
Tcm Name En
Common Anisodus;Hindu Datura Root ;Tangut Anisodus ;Black Henbane Root;Hindu Datura Seed;Hairy Datura Root;Hairy Datura Root ;Common Anisodus;Hindu Datura Seed ;Tangut Anisodus;BIack Henbane Root;Hindu Datura RootHairy Datura Root;Hindu Datura Root
Admet Psa 2 D
24.167
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.621
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.371
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
0.271
Admet Ext Ppb
-8.85684
Drug Likeness
0.534
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
0
Es Count Dss C
0
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
9
Organic Count
10
Rad Of Gyration
1.294851.33101
Shadow Xyfrac
0.596090.62229
Shadow Xzfrac
0.693690.69473
Shadow Yzfrac
0.675490.68333
Strain Energy
2.172.42
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
141.115
Molecular Sasa
306.141
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.310647.49981
Shadow Ylength
6.74167.03812
Shadow Zlength
5.845695.97777
Admet Bbb Level
2
Isomeric Smiles
CN1[C@@H]2CC[C@H]1CC(C2)O
Molecular Savol
261.811
Molecule Weight
141.24
Num Atom Classes
10
Num Bridge Bonds
9
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.15925
Admet Solubility
-0.731
Canonical Smiles
CN1C2CCC1CC(C2)O
Herb Alias Names
Tropine135-97-7Pseudotropanol120-29-6psi-Tropine3-Pseudotropanol3beta-Tropanol3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol3-Tropanol
Minimized Energy
15.8436.14
Molecular Weight
141.120
Molecular Volume
128.62129.99
Molecular Weight
141.21141.21 g/mol141.211
Molecule Formula
C8H15NO
Num Macro Chains
0
Molecular Formula
C8H15NO
Molecular Formula
C8H15NO
Molecular Formula
C8H15NO
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
47.278
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.015
Admet Ext Hepatotoxic
-8.40255
Admet Unknown Alog P98
0
Molecular Surface Area
152.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
23.47
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.154
Admet Ext Ppb Applicability#Md
9.12848
Fda Maximum Daily Dose (Fdamdd)
0.7680.9340.987
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4563
Admet Ext Ppb Applicability#Mdpvalue
0.994376
Molecular Fractional Polar Surface Area
0.153
Admet Ext Hepatotoxic Applicability#Md
7.2862
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009157
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.98618
Quantitative Estimate Of Drug Likeness（Qed）
0.534