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Herb: 8Ingredient: 1Target: 14Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11144
- Core Entity Id
- 15553
- Source Entity Count
- 1
- Preferred Name
- Apoatropine
- Name En
- Pubchem Id
- 12306866
- Smiles Canonical
- CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
- Molecular Formula
- C17H21NO2
- Molecular Weight
- 271.3600
- Inchikey
- WPUIZWXOSDVQJU-XYPWUTKMSA-N
- Inchi
- InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16?
- Isomeric Smiles
- CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
- Cas Id
- 500-55-0
- Ob Score
- 90.8090
- Mol Logp
- 2.8682
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6250
- Polar Surface Area
- 29.5400
- Molecular Volume
- 229.8000
- Alogp
- 2.8260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apoatropine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apoatropine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apoatropine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apoatropine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
apoatropine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1.alpha.H, atropate (ester), hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
3B4C10J0BP
Role
alias
Source
itcmdb_public
Preferred
No
Name
3B4C10J0BP
Role
alias
Source
HERB_v2
Preferred
No
Name
500-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
500-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6020-16-2
Role
alias
Source
TCMBank
Preferred
No
Name
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate--hydrogen bromide (1/1)
Role
alias
Source
TCMBank
Preferred
No
Name
Apoatropin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apoatropin
Role
alias
Source
HERB_v2
Preferred
No
Name
Apoatropine, hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
Apohyoscyamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Apohyoscyamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apohyoscyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apohyoscyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Atropamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atropamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Atropamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Atropamine
Role
alias
Source
TCMBank
Preferred
No
Name
Atropamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atropyltropeine
Role
alias
Source
HERB_v2
Preferred
No
Name
Atropyltropeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide, endo-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70635222
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-41796
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
东方天仙子;莨菪根;颠茄;莨菪子;太子参;异叶假繁缕(太子参);毛曼陀罗叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FANG TIAN XIAN ZI;MAO MAN TUO LUO YE;LANG DANG GEN;DIAN QIE;LANG DANG ZI;TAI ZI SHEN;YI YE JIA FAN LV;LANG DANG ZI MAO MAN TUO LUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Henbane* ;Hairy Datura Leaf;Black Henbane Root;Common Atropa;Black Henbane Seed;HeterophyIIa FaIsestarwort;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1.alpha.H, atropate (ester), hydrobromide3B4C10J0BP500-55-06020-16-28-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate--hydrogen bromide (1/1)ApoatropinApoatropine, hydrobromideApohyoscyaminApohyoscyamineAtropaminAtropamineAtropyltropeineBenzeneacetic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide, endo-DTXSID70635222NSC-41796[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate东方天仙子;莨菪根;颠茄;莨菪子;太子参;异叶假繁缕(太子参);毛曼陀罗叶DONG FANG TIAN XIAN ZI;MAO MAN TUO LUO YE;LANG DANG GEN;DIAN QIE;LANG DANG ZI;TAI ZI SHEN;YI YE JIA FAN LV;LANG DANG ZI MAO MAN TUO LUO YEOriental Henbane* ;Hairy Datura Leaf;Black Henbane Root;Common Atropa;Black Henbane Seed;HeterophyIIa FaIsestarwort;
Cross References
Trusted external identifiers retained for this final record.
Cas
500-55-0
Herb
HBIN016501
Npass
NPC55285
Tcmid
1526
Tcmsp
MOL005408
Sym Map
SMIT00604
Tcm Id
195531955419555216286724
Pub Chem
1230686664695
Tcmbank
TCMBANKIN021672TCMBANKIN055127
Etcm Ingredient
Apoatropine
Itcmdb Generated
ITX-INGREDIENT-167F9B73E3FEITX-INGREDIENT-C0C59C99AC46
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
1.5673
Jy
1.62751
Bic
0.75378
Cic
0.73774
Phi
3.72393
Sic
0.8293
Log D
1.379
Sc 0
20
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
2.826
Chi 0
14.1125
Chi 1
9.64786
Chi 2
8.76424
In Ch I
InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16?
Mol Wt
271.36
Pmi X
90.9983
Cas Id
500-55-0
Energy
55.14
Sc 3 C
7
Sc 3 P
41
Smiles
CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
Zagreb
106
Chi 3 C
1.32472
Chi 3 P
7.66363
Chi V 0
11.918
Chi V 1
7.32128
Chi V 2
5.89376
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.27662
Mol Log P
2.868200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.844
Chi 3 Ch
0
Dipole X
1.34222
Dipole Y
-2.26818
Dipole Z
0.38658
Iac Mean
1.36424
In Ch Ikey
WPUIZWXOSDVQJU-XYPWUTKMSA-N
Is Chiral
0
Ob Score
90.80990.80923190.80923143
Suppress
0
Tcm Name
东方天仙子;莨菪根;颠茄;莨菪子;太子参;异叶假繁缕(太子参);毛曼陀罗叶
Admet Bbb
0.251
Chi V 3 C
0.7385
Chi V 3 P
4.69733
Es Sum D O
12.191
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
2
Hbd Count
0
Iac Total
55.9341
Jurs Rasa
0.89415
Jurs Rncg
0.22584
Jurs Rncs
1.01633
Jurs Rpcg
0.67392
Jurs Rpcs
5.20863
Jurs Rpsa
0.10584
Jurs Sasa
457.038
Jurs Tasa
408.662
Jurs Tpsa
48.3761
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
69.7229
Shadow Xz
51.1011
Shadow Yz
34.8797
Shadow Nu
1.86005
Tcm Name2
DONG FANG TIAN XIAN ZI;MAO MAN TUO LUO YE;LANG DANG GEN;DIAN QIE;LANG DANG ZI;TAI ZI SHEN;YI YE JIA FAN LV;LANG DANG ZI MAO MAN TUO LUO YE
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/553.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.66376
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
5.671
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5293
Kappa 2 Am
5.50501
Kappa 3 Am
2.72291
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.521
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.841
Es Sum Aas N
0
Es Sum D Ch2
3.874
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.182
Es Sum S Ch3
2.183
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.44
Jurs Dpsa 1
-366.225
Jurs Dpsa 3
30.7697
Jurs Fnsa 1
0.90064
Jurs Fnsa 2
-1.23085
Jurs Fnsa 3
-0.06062
Jurs Fpsa 1
0.09935
Jurs Fpsa 2
0.04318
Jurs Fpsa 3
0.0067
Jurs Pnsa 1
411.632
Jurs Pnsa 2
-562.543
Jurs Pnsa 3
-27.704
Jurs Ppsa 1
45.4069
Jurs Ppsa 3
3.06568
Jurs Wnsa 1
188.131
Jurs Wnsa 2
-257.104
Jurs Wnsa 3
-12.6618
Jurs Wpsa 1
20.7527
Jurs Wpsa 3
1.40113
Num Pi Bonds
0
Tcm Name En
Oriental Henbane* ;Hairy Datura Leaf;Black Henbane Root;Common Atropa;Black Henbane Seed;HeterophyIIa FaIsestarwort;
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
4.38
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.212
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
2.826
Admet Ext Ppb
-6.38924
Drug Likeness
0.625
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
3.24487
Shadow Xyfrac
0.64466
Shadow Xzfrac
0.54755
Shadow Yzfrac
0.59986
Strain Energy
23.99
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
271.157
Molecular Sasa
471.784
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1754
Shadow Ylength
8.20882
Shadow Zlength
7.08331
Admet Bbb Level
1
Isomeric Smiles
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
Molecular Savol
410.003
Molecule Weight
271.39
Num Atom Classes
18
Num Bridge Bonds
9
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.539915
Admet Solubility
-3.956
Canonical Smiles
CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
Herb Alias Names
500-55-0ApoatropinApohyoscyamineAtropaminApohyoscyaminAtropyltropeineAtropamine3B4C10J0BP[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate
Minimized Energy
31.15
Molecular Weight
271.160
Molecular Volume
229.8
Molecular Weight
271.35
Molecule Formula
C17H21NO2
Num Macro Chains
0
Molecular Formula
C17H21NO2
Molecular Formula
C17H21NO2
Molecular Formula
C17H21NO2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.118
Admet Ext Hepatotoxic
-12.763
Admet Unknown Alog P98
0
Molecular Surface Area
282.45
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
0.094
Admet Ext Ppb Applicability#Md
11.801
Fda Maximum Daily Dose (Fdamdd)
0.911
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7121
Admet Ext Ppb Applicability#Mdpvalue
0.144007
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
10.2972
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005428
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.04527
Quantitative Estimate Of Drug Likeness（Qed）
0.625