ITCMDBv1
IngredientID 38298

1-3alpha,6beta-ditigloyloxytropane

C18H27NO4

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38298
Core Entity Id
63533
Source Entity Count
1
Preferred Name
1-3alpha,6beta-ditigloyloxytropane
Name En
Pubchem Id
21159049
Smiles Canonical
C/C=C(\C)C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)/C(C)=C/C)[C@@H](C1)N2C
Molecular Formula
C18H27NO4
Molecular Weight
321.4170
Inchikey
MJJVORBCNQQRMU-AVNBRKTCSA-N
Inchi
InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14-,15+,16-/m0/s1
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C
Cas Id
Ob Score
Mol Logp
2.6089
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.5880
Polar Surface Area
55.8400
Molecular Volume
284.3400
Alogp
3.0310

Names

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

Name
1-3Alpha,6Beta-Ditigloyloxytropane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-3alpha,6beta-Ditigloyloxytropane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-3alpha,6beta-Ditigloyloxytropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-3alpha,6beta-ditigloyloxytropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-3alpha,6beta-ditigloyloxytropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛曼陀罗根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO MAN TUO LUO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Datura Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL19409971
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19409971
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛曼陀罗根MAO MAN TUO LUO GENHairy Datura RootSCHEMBL19409971

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001129
Npass
NPC43577
Tcmid
25813
Sym Map
SMIT18972
Pub Chem
21159049
Tcmbank
TCMBANKIN019883
Etcm Ingredient
1-3alpha,6beta-Ditigloyloxytropane
Itcmdb Generated
ITX-INGREDIENT-0C50B2E30AEDITX-INGREDIENT-856A071DBE62

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50139
Jx
1.91892
Jy
2.02491
Bic
0.72834
Cic
1.02216
Phi
5.89424
Sic
0.77403
Log D
1.556
Sc 0
23
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
3.031
Chi 0
17.1459
Chi 1
10.8666
Chi 2
9.8133
In Ch I
InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14-,15+,16-/m0/s1
Mol Wt
321.417
Pmi X
78.1563
Energy
158.5
Sc 3 C
9
Sc 3 P
44
Smiles
C1([H])([H])[C@@](OC(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])([H])C([H])([H])[C@]([H])([C@@]([H])(OC(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])C2([H])[H])N(C([H])([H])[H])[C@@]12[H]
Zagreb
116
Chi 3 C
1.80879
Chi 3 P
8.48185
Chi V 0
14.6656
Chi V 1
8.26638
Chi V 2
6.5082
Kappa 1
19.3264
Kappa 2
8.39273
Kappa 3
4.54545
Mol Log P
2.608900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.571
Chi 3 Ch
0
Dipole X
-0.03572
Dipole Y
0.36302
Dipole Z
0.92674
Iac Mean
1.41504
In Ch Ikey
MJJVORBCNQQRMU-AVNBRKTCSA-N
Is Chiral
0
Suppress
0
Tcm Name
毛曼陀罗根
Admet Bbb
-0.1
Chi V 3 C
0.96966
Chi V 3 P
5.11407
Es Sum D O
23.958
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
0
Iac Total
70.7522
Jurs Rasa
0.83101
Jurs Rncg
0.17228
Jurs Rncs
1.88285
Jurs Rpcg
0.35161
Jurs Rpcs
2.46283
Jurs Rpsa
0.16898
Jurs Sasa
548.437
Jurs Tasa
455.76
Jurs Tpsa
92.6774
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
86.7398
Shadow Xz
69.7557
Shadow Yz
31.4301
Shadow Nu
3.12979
Tcm Name2
MAO MAN TUO LUO GEN
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2591.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
0.99595
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
11.278
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0447
Kappa 2 Am
7.51289
Kappa 3 Am
3.97006
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.521
Es Sum Dss C
0.75
Es Sum S Ch3
9.233
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.259
Jurs Dpsa 1
-420.429
Jurs Dpsa 3
42.2463
Jurs Fnsa 1
0.88329
Jurs Fnsa 2
-1.58383
Jurs Fnsa 3
-0.06691
Jurs Fpsa 1
0.1167
Jurs Fpsa 2
0.09567
Jurs Fpsa 3
0.01012
Jurs Pnsa 1
484.433
Jurs Pnsa 2
-868.628
Jurs Pnsa 3
-36.6917
Jurs Ppsa 1
64.0044
Jurs Ppsa 3
5.55457
Jurs Wnsa 1
265.681
Jurs Wnsa 2
-476.388
Jurs Wnsa 3
-20.1231
Jurs Wpsa 1
35.1024
Jurs Wpsa 3
3.04633
Num Pi Bonds
0
Tcm Name En
Hairy Datura Root
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
2.315
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.181
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
3.031
Admet Ext Ppb
-4.27297
Drug Likeness
0.588
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
2
Es Count Dss C
4
Es Count S Ch3
5
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
27
Num Ring Bonds
9
Organic Count
23
Rad Of Gyration
3.08184
Shadow Xyfrac
0.6108
Shadow Xzfrac
0.61392
Shadow Yzfrac
0.69269
Strain Energy
126.8
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
321.194
Molecular Sasa
535.903
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.8578
Shadow Ylength
7.53053
Shadow Zlength
6.02525
Admet Bbb Level
2
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C
Molecular Savol
461.992
Num Atom Classes
23
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.248116
Admet Solubility
-3.964
Canonical Smiles
CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)OC(=O)C(=CC)C
Herb Alias Names
SCHEMBL19409971
Minimized Energy
31.7
Molecular Weight
321.190
Molecular Volume
284.34
Molecular Weight
321.411
Num Macro Chains
0
Molecular Formula
C18H27NO4
Molecular Formula
C18H27NO4
Molecular Formula
C18H27NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
77.5163
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.901
Admet Ext Hepatotoxic
-6.64762
Admet Unknown Alog P98
0
Molecular Surface Area
359.27
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
5
Molecular Polar Surface Area
55.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.144
Admet Ext Ppb Applicability#Md
12.3802
Fda Maximum Daily Dose (Fdamdd)
0.980
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4323
Admet Ext Ppb Applicability#Mdpvalue
0.037228
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
10.0654
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000108
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.078022
Quantitative Estimate Of Drug Likeness（Qed）
0.588