ITCMDBv1
IngredientID 3863

Tigloidine

C13H21NO2

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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3863
Core Entity Id
7480
Source Entity Count
1
Preferred Name
Tigloidine
Name En
Pubchem Id
12444363
Smiles Canonical
C/C=C(\C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
Molecular Formula
C13H21NO2
Molecular Weight
223.3160
Inchikey
UVHGSMZRSVGWDJ-ZCFDAEMWSA-N
Inchi
InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12?
Isomeric Smiles
C/C=C(\C)/C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
Cas Id
495-83-0
Ob Score
30.4570
Mol Logp
2.1210
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.5300
Polar Surface Area
29.5400
Molecular Volume
203.3900
Alogp
2.1960

Names

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

Name
[(1R,5S)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (E)-2-Methylbut-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3Alpha-Tigloyloxytropane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3alpha-Tigloyloxytropane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha-Tigloyloxytropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3alpha-tigloyloxytropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha-tigloyloxytropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tigloidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tigloidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tigloidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tigloidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tigloidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tigloidine;3alpha-Tigloyloxytropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1R,5S)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (E)-2-Methylbut-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (e)-2-methylbut-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (e)-2-methylbut-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
挂金灯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
洋金花;毛曼陀罗花;挂金灯;酸浆;毛曼陀罗花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA JIN DENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG JIN HUA;MAO MAN TUO LUO HUA;GUA JIN DENG;SUAN JIANG;MAO MAN TUO LUO HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Franchet Groundcherry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hindu Datura Flower;Hairy Datura Flower;Franchet Groundcherry;Japanese-lantern;Hairy Datura FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3alpha-tigloyloxytropane
Role
alias
Source
TCMBank
Preferred
No
Name
495-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Tigloidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tigloidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tigloyltropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tigloyltropine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglylpseudotropine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglylpseudotropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropiglina
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropiglina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropigline
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropigline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropiglinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropiglinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropintiglinat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropintiglinat
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropyl 2,3-dimethylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropyl 2,3-dimethylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
tigloidin
Role
alias
Source
HERB_v2
Preferred
No
Name
tigloidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
tigloidine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

[(1R,5S)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (E)-2-Methylbut-2-Enoate3Alpha-TigloyloxytropaneTigloidine;3alpha-Tigloyloxytropane挂金灯洋金花;毛曼陀罗花;挂金灯;酸浆;毛曼陀罗花GUA JIN DENGYANG JIN HUA;MAO MAN TUO LUO HUA;GUA JIN DENG;SUAN JIANG;MAO MAN TUO LUO HUAFranchet GroundcherryHindu Datura Flower;Hairy Datura Flower;Franchet Groundcherry;Japanese-lantern;Hairy Datura FIower(E)-2-methylbut-2-enoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester495-83-0TigloyltropineTiglylpseudotropineTropiglinaTropiglineTropiglinumTropintiglinatTropyl 2,3-dimethylacrylatetigloidin

Cross References

Trusted external identifiers retained for this final record.

Cas
495-83-0
Herb
HBIN003161HBIN007966HBIN046410
Npass
NPC250042
Tcmid
2135632070
Tcmsp
MOL001627MOL008951MOL011532
Sym Map
SMIT04012SMIT10151SMIT12413SMIT17943
Tcm Id
24059240602406124062
Pub Chem
1244436344301152818656540490
Tcmbank
TCMBANKIN013140TCMBANKIN031507TCMBANKIN052686TCMBANKIN059396
Etcm Ingredient
3alpha-TigloyloxytropaneTigloidine[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Itcmdb Generated
ITX-INGREDIENT-3188DA9039ACITX-INGREDIENT-83AAD784580EITX-INGREDIENT-AC9DFE222338ITX-INGREDIENT-AF69CD7D2AB0ITX-INGREDIENT-CCD6DA0FB8B0ITX-INGREDIENT-CFA33C48DF40

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.5
Jx
1.84731
Jy
1.93651
Bic
0.82393
Cic
0.5
Phi
3.45158
Sic
0.875
Log D
0.749
Sc 0
16
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
2.196
Chi 0
11.7067
Chi 1
7.61339
Chi 2
6.89257
In Ch I
InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12?
Mol Wt
223.3159999999999
Pmi X
47.893947.9964
Cas Id
495-83-0
Energy
39.2139.54
Sc 3 C
6
Sc 3 P
31
Smiles
C1([H])(C([H])([H])[C@@]2([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])C1([H])[H])OC(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H]CC=C(C)C(=O)OC1CC2CCC(C1)N2C[C@]1(C([H])([H])[C@@]([H])(N(C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])C2([H])[H])([H])OC(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H]
Zagreb
82
Chi 3 C
1.20131
Chi 3 P
5.98802
Chi V 0
10.4015
Chi V 1
6.17307
Chi V 2
5.02087
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.6514
Mol Log P
2.121
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
64.422
Chi 3 Ch
0
Dipole X
3.084163.08855
Dipole Y
-0.57051-0.57119
Dipole Z
0.690560.77208
Iac Mean
1.3623
In Ch Ikey
UVHGSMZRSVGWDJ-ZCFDAEMWSA-N
Is Chiral
0
Ob Score
30.45730.4572017430.457202;90.82386979.5389768279.53897779.53990.8238693390.824
Suppress
01
Tcm Name
挂金灯洋金花;毛曼陀罗花;挂金灯;酸浆;毛曼陀罗花
Admet Bbb
0.057
Chi V 3 C
0.71112
Chi V 3 P
4.08367
Es Sum D O
11.653
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
2
Hbd Count
0
Iac Total
50.4054
Jurs Rasa
0.870320.87036
Jurs Rncg
0.2723
Jurs Rncs
2.800962.97602
Jurs Rpcg
0.72037
Jurs Rpcs
4.697735.04571
Jurs Rpsa
0.129630.12967
Jurs Sasa
403.486403.782
Jurs Tasa
351.179351.421
Jurs Tpsa
52.307152.3616
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
55.019255.1682
Shadow Xz
49.331349.725
Shadow Yz
29.465929.5341
Shadow Nu
2.016842.02108
Tcm Name2
GUA JIN DENGYANG JIN HUA;MAO MAN TUO LUO HUA;GUA JIN DENG;SUAN JIANG;MAO MAN TUO LUO HUA
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/8430.mol2/TCM_database/2003_3d_all/8432.mol2
Reference
66, 658, 1521
Chi V 3 Ch
0
Dipole Mag
3.21163.23442
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
5.539
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8049
Kappa 2 Am
4.67818
Kappa 3 Am
2.38165
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
1.811
Es Sum Dss C
0.572
Es Sum S Ch3
5.873
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.451
Jurs Dpsa 1
-312.968-315.571
Jurs Dpsa 3
25.665425.6662
Jurs Fnsa 1
0.887540.89105
Jurs Fnsa 2
-1.00688-1.01086
Jurs Fnsa 3
-0.05703-0.05746
Jurs Fpsa 1
0.108940.11245
Jurs Fpsa 2
0.043580.04498
Jurs Fpsa 3
0.006150.00653
Jurs Pnsa 1
358.375359.528
Jurs Pnsa 2
-406.556-407.864
Jurs Pnsa 3
-23.0277-23.1832
Jurs Ppsa 1
43.957845.4069
Jurs Ppsa 3
2.48312.63768
Jurs Wnsa 1
144.706145.065
Jurs Wnsa 2
-164.16-164.568
Jurs Wnsa 3
-9.29818-9.35408
Jurs Wpsa 1
17.736418.3345
Jurs Wpsa 3
1.001891.06505
Num Pi Bonds
0
Tcm Name En
Franchet GroundcherryHindu Datura Flower;Hairy Datura Flower;Franchet Groundcherry;Japanese-lantern;Hairy Datura FIower
Admet Psa 2 D
29.583
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
4.542
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.389
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
2.196
Admet Ext Ppb
-6.05829
Drug Likeness
0.53
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
1
Es Count Dss C
2
Es Count S Ch3
3
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
3
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
9
Organic Count
16
Rad Of Gyration
2.626392.62813
Shadow Xyfrac
0.707340.70783
Shadow Xzfrac
0.555110.56305
Shadow Yzfrac
0.670130.67447
Strain Energy
7.237.49
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
223.157
Molecular Sasa
418.409
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.537612.5382
Shadow Ylength
6.203686.21644
Shadow Zlength
7.043897.08768
Admet Bbb Level
1
Isomeric Smiles
C/C=C(\C)/C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
Molecular Savol
359.267
Molecule Weight
223.35
Num Atom Classes
16
Num Bridge Bonds
9
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.22385
Admet Solubility
-3.159
Canonical Smiles
CC=C(C)C(=O)OC1CC2CCC(C1)N2C
Herb Alias Names
tigloidinTropiglineTigloidine495-83-0TiglylpseudotropineTropiglinumTropintiglinatTropiglinaTropyl 2,3-dimethylacrylateTigloyltropine
Minimized Energy
31.9832.05
Molecular Weight
223.160
Molecular Volume
203.39204.08
Molecular Weight
223.31223.311223.31g/mol
Num Macro Chains
0
Molecular Formula
C13H21NO2
Molecular Formula
C13H21NO2
Molecular Formula
C13H21NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12413.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.744
Admet Ext Hepatotoxic
-11.2114
Admet Unknown Alog P98
0
Molecular Surface Area
250.4
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
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.106
Admet Ext Ppb Applicability#Md
12.6103
Fda Maximum Daily Dose (Fdamdd)
0.8040.9890.992
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6292
Admet Ext Ppb Applicability#Mdpvalue
0.019447
Molecular Fractional Polar Surface Area
0.117
Admet Ext Hepatotoxic Applicability#Md
10.1205
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.068899
Quantitative Estimate Of Drug Likeness（Qed）
0.530