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Trial: 3Herb: 12Ingredient: 1Reference: 1Target: 14Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40008
- Core Entity Id
- 78927
- Source Entity Count
- 1
- Preferred Name
- Anisodamine
- Name En
- Pubchem Id
- 183088
- Smiles Canonical
- CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3
- Molecular Formula
- C17H23NO4
- Molecular Weight
- 305.3740
- Inchikey
- WTQYWNWRJNXDEG-LEOABGAYSA-N
- Inchi
- InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1
- Isomeric Smiles
- CN1[C@@H]2C[C@@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3
- Cas Id
- 17659-49-3
- Ob Score
- 34.8720
- Mol Logp
- 0.9017
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8090
- Polar Surface Area
- 60.7700
- Molecular Volume
- 257.9300
- Alogp
- 1.2660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anisodamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(1S,3S,5S,7S)-7-Hydroxy-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2S)-3-Hydroxy-2-Phenylpropanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anisodamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anisodamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anisodamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisodamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anisodamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1S,3S,5S,7S)-7-Hydroxy-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2S)-3-Hydroxy-2-Phenylpropanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1S,3S,5S,7S)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1s,3s,5s,7s)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1s,3s,5s,7s)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
洋金花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Datura Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxy-2-phenyl-propionic acid [(1S,3S,5S,7S)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxy-2-phenylpropanoic acid [(1S,3S,5S,7S)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(6S)-6-Hydroxyhyoscyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S)-6-Hydroxyhyoscyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-((1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-((1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
55869-99-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
55869-99-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6.beta.-Hydroxyhyoscyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6.beta.-Hydroxyhyoscyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015962158
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015962158
Role
alias
Source
SymMap_v2
Preferred
No
Name
Anisodamine
Role
alias
Source
TCMBank
Preferred
No
Name
Anisodamine, (+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BC209832
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC209832
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine, 6-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hyoscyamine, 6-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100648
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100648
Role
alias
Source
HERB_v2
Preferred
No
Name
Q4765340
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4765340
Role
alias
Source
HERB_v2
Preferred
No
Name
Raceanisodamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Raceanisodamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Raceanisodamine [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
Raceanisodamine [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL620576
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL620576
Role
alias
Source
HERB_v2
Preferred
No
Name
U5AC4ZPQ36
Role
alias
Source
HERB_v2
Preferred
No
Name
U5AC4ZPQ36
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U5AC4ZPQ36
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U5AC4ZPQ36
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3S,5S,7S)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
anisodamine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(1S,3S,5S,7S)-7-Hydroxy-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2S)-3-Hydroxy-2-Phenylpropanoate洋金花YANG JIN HUAHindu Datura Flower(2S)-3-hydroxy-2-phenyl-propionic acid [(1S,3S,5S,7S)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester(2S)-3-hydroxy-2-phenylpropanoic acid [(1S,3S,5S,7S)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester(6S)-6-Hydroxyhyoscyamine(S)-((1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate55869-99-36.beta.-HydroxyhyoscyamineAKOS015962158Anisodamine, (+/-)-BC209832Hyoscyamine, 6-hydroxy-Q-100648Q4765340RaceanisodamineRaceanisodamine [WHO-DD]SCHEMBL620576U5AC4ZPQ36UNII-U5AC4ZPQ36[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate[(1S,3S,5S,7S)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
17659-49-3
Herb
HBIN003254HBIN016189
Npass
NPC265160
Tcmid
1287
Tcmsp
MOL005409MOL011091MOL011478
Sym Map
SMIT00605SMIT12041
Tcm Id
1131011311113121131317629176301763117632215556760
Pub Chem
183088219844299351026956570199164704671067769186127002013
Tcmbank
TCMBANKIN027040TCMBANKIN034116TCMBANKIN052684
Drug Bank
DB11785
Etcm Ingredient
Anisodamine
Itcmdb Generated
ITX-INGREDIENT-0F6F00EF48E2ITX-INGREDIENT-5127EE88A7A5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84535
Jx
1.60985
Jy
1.65724
Bic
0.79988
Cic
0.61408
Phi
4.61618
Sic
0.86229
Log D
-0.293
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
1.266
Chi 0
15.6899
Chi 1
10.5966
Chi 2
9.51664
In Ch I
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
Mol Wt
305.374
Pmi X
93.5034
Cas Id
17659-49-3
Energy
57.32
Sc 3 C
8
Sc 3 P
46
Smiles
CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3c1(c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C(C([H])([H])[C@]2([H])C([H])([H])[C@@]3([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]3([H])O[H])C2([H])[H])=O)C([H])([H])O[H]
Zagreb
116
Chi 3 C
1.47347
Chi 3 P
8.22868
Chi V 0
13.0589
Chi V 1
8.18307
Chi V 2
6.84339
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.59168
Mol Log P
0.9016999999999995
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
85.765
Chi 3 Ch
0
Dipole X
1.26298
Dipole Y
0.09502
Dipole Z
1.50275
Iac Mean
1.38629
In Ch Ikey
WTQYWNWRJNXDEG-LEOABGAYSA-NWTQYWNWRJNXDEG-RBZJEDDUSA-N
Is Chiral
0
Ob Score
34.87234.87225234.8722524560.94160.94105960.94105944
Suppress
0
Tcm Name
洋金花
Admet Bbb
-0.748
Chi V 3 C
0.97473
Chi V 3 P
5.50007
Es Sum D O
12.603
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
1
Hbd Count
2
Iac Total
65.1557
Jurs Rasa
0.78295
Jurs Rncg
0.21472
Jurs Rncs
8.92666
Jurs Rpcg
0.36133
Jurs Rpcs
0.52363
Jurs Rpsa
0.21704
Jurs Sasa
490.176
Jurs Tasa
383.785
Jurs Tpsa
106.391
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
76.6933
Shadow Xz
60.3038
Shadow Yz
34.2378
Shadow Nu
2.34254
Tcm Name2
YANG JIN HUA
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/492.mol2
Reference
4, 6, 658, 5508
Chi V 3 Ch
0
Dipole Mag
1.9653
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
19.699
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6576
Kappa 2 Am
6.48608
Kappa 3 Am
3.1235
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
9.522
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.894
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.122
Es Sum S Ch3
2.073
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.27
Jurs Dpsa 1
-280.048
Jurs Dpsa 3
55.1709
Jurs Fnsa 1
0.78566
Jurs Fnsa 2
-1.44622
Jurs Fnsa 3
-0.10349
Jurs Fpsa 1
0.21433
Jurs Fpsa 2
0.08449
Jurs Fpsa 3
0.00906
Jurs Pnsa 1
385.112
Jurs Pnsa 2
-708.899
Jurs Pnsa 3
-50.7263
Jurs Ppsa 1
105.064
Jurs Ppsa 3
4.44458
Jurs Wnsa 1
188.773
Jurs Wnsa 2
-347.485
Jurs Wnsa 3
-24.8648
Jurs Wpsa 1
51.4998
Jurs Wpsa 3
2.17862
Num Pi Bonds
0
Tcm Name En
Hindu Datura Flower
Admet Psa 2 D
62.284
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.057
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.255
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.266
Admet Ext Ppb
-6.12465
Drug Likeness
0.809
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
1
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
5
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
3.13509
Shadow Xyfrac
0.59166
Shadow Xzfrac
0.59818
Shadow Yzfrac
0.61874
Strain Energy
20.07
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
303.183
Molecular Sasa
505.292
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3673
Shadow Ylength
8.435
Shadow Zlength
6.56007
Admet Bbb Level
3
Isomeric Smiles
CN1[C@@H]2C[C@@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3
Molecular Savol
436.918
Molecule Weight
305.41
Num Atom Classes
20
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.812393
Admet Solubility
-1.754
Canonical Smiles
CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3
Herb Alias Names
anisodamine(6S)-6-Hydroxyhyoscyamine55869-99-3[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoateSCHEMBL620576Q-100648Q4765340(S)-((1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Minimized Energy
37.25
Molecular Weight
305.160
Molecular Volume
257.93
Molecular Weight
303.396305.37
Molecule Formula
C17H23NO4
Num Macro Chains
0
Molecular Formula
C17H23NO4
Molecular Formula
C17H23NO4C18H25NO3
Molecular Formula
C17H23NO4
Num Rotatable Bonds
4
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
109.619
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.407
Admet Ext Hepatotoxic
-9.0128
Admet Unknown Alog P98
0
Molecular Surface Area
312.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
60.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.216
Admet Ext Ppb Applicability#Md
10.465
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.516
Admet Ext Ppb Applicability#Mdpvalue
0.750599
Molecular Fractional Polar Surface Area
0.194
Admet Ext Hepatotoxic Applicability#Md
10.4802
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000938
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02831
Quantitative Estimate Of Drug Likeness（Qed）
0.809