ITCMDBv1
IngredientID 40000

(1s,2s,5r,7r)-8-azabicyclo[3.2.1]octane-2,7-diol

C7H13NO2

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Herb: 4Ingredient: 1Target: 15Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40000
Core Entity Id
78758
Source Entity Count
1
Preferred Name
(1s,2s,5r,7r)-8-azabicyclo[3.2.1]octane-2,7-diol
Name En
Pubchem Id
21121210
Smiles Canonical
C1CC(C2C(CC1N2)O)O
Molecular Formula
C7H13NO2
Molecular Weight
143.1860
Inchikey
GXCZZQGJZNJSBW-UCROKIRRSA-N
Inchi
InChI=1S/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2/t4-,5+,6-,7+/m1/s1
Isomeric Smiles
C1C[C@@H]([C@H]2[C@@H](C[C@@H]1N2)O)O
Cas Id
107633-95-4
Ob Score
67.7376
Mol Logp
-0.7675
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.4170
Polar Surface Area
52.4800
Molecular Volume
117.6400
Alogp
-0.8380

Names

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

Name
(1S,2S,5R,7R)-8-Azabicyclo[3.2.1]Octane-2,7-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,2S,5R,7R)-8-Azabicyclo[3.2.1]Octane-2,7-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2S,5R,7R)-8-azabicyclo[3.2.1]octane-2,7-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,5R,7R)-8-azabicyclo[3.2.1]octane-2,7-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,2s,5r,7r)-8-azabicyclo[3.2.1]octane-2,7-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2s,5r,7r)-8-azabicyclo[3.2.1]octane-2,7-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AKOS040761696
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761696
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0083150
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0083150
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-121748
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-121748
Role
alias
Source
HERB_v2
Preferred
No
Name
Erycibelline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
erycibelline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Exo,exo)-(-)-8-azabicyclo(3.2.1)octane-2,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
107633-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-Dihydroxynortropane
Role
alias
Source
TCMBank
Preferred
No
Name
8-Azabicyclo(3.2.1)octane-2,7-diol, (exo,exo)-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
8-azabicyclo[3.2.1]octane-2,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-azabicyclo[3.2.1]octane-4,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2WGK
Role
alias
Source
TCMBank
Preferred
No
Name
DA-63276
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10910383
Role
alias
Source
itcmdb_public
Preferred
No
Name
凹脉丁公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO MAI DING GONG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EIIipticaI Erycibe
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AKOS040761696CS-0083150HY-121748Erycibelline(Exo,exo)-(-)-8-azabicyclo(3.2.1)octane-2,7-diol107633-95-42,7-Dihydroxynortropane8-Azabicyclo(3.2.1)octane-2,7-diol, (exo,exo)-(-)-8-azabicyclo[3.2.1]octane-2,7-diol8-azabicyclo[3.2.1]octane-4,6-diolAC1L2WGKDA-63276DTXSID10910383凹脉丁公藤AO MAI DING GONG TENGEIIipticaI Erycibe

Cross References

Trusted external identifiers retained for this final record.

Cas
107633-95-4
Herb
HBIN003238HBIN025634
Npass
NPC250867
Tcmid
7298
Tcmsp
MOL000215
Sym Map
SMIT02862SMIT15306
Pub Chem
21121210129917
Tcmbank
TCMBANKIN034266TCMBANKIN013148TCMBANKIN055897
Etcm Ingredient
(1S,2S,5R,7R)-8-azabicyclo[3.2.1]octane-2,7-diol
Itcmdb Generated
ITX-INGREDIENT-AA7318C5BA6FITX-INGREDIENT-B8C85A295F1A

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.52192
Jx
2.03413
Jy
2.12374
Bic
0.729
Cic
0.79999
Phi
1.43909
Sic
0.75917
Log D
-2.065
Sc 0
10
Sc 1
11
Sc 2
16
Type
Other ingredients
Alog P
-0.838
Chi 0
7.13782
Chi 1
4.77085
Chi 2
4.5332
In Ch I
InChI=1S/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2/t4-,5+,6-,7+/m1/s1
Mol Wt
143.186
Pmi X
28.7478
Cas Id
107633-95-4
Energy
49.89
Sc 3 C
4
Sc 3 P
21
Smiles
C1CC(C2C(CC1N2)O)O
Zagreb
54
Chi 3 C
0.81161
Chi 3 P
3.80267
Chi V 0
5.82514
Chi V 1
3.8934
Chi V 2
3.33712
Kappa 1
6.69421
Kappa 2
2.25
Kappa 3
1.01587
Mol Log P
-0.7674999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
36.395
Chi 3 Ch
0
Dipole X
0.22024
Dipole Y
-0.12444
Dipole Z
-1.41652
Iac Mean
1.49064
In Ch Ikey
GXCZZQGJZNJSBW-UCROKIRRSA-N
Is Chiral
0
Ob Score
67.7376367.7376303967.738
Suppress
0
Tcm Name
凹脉丁公藤
Admet Bbb
-1.275
Chi V 3 C
0.45138
Chi V 3 P
2.59412
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
3
Iac Total
34.2847
Jurs Rasa
0.58639
Jurs Rncg
0.33792
Jurs Rncs
14.9176
Jurs Rpcg
0.34189
Jurs Rpcs
6.19326
Jurs Rpsa
0.4136
Jurs Sasa
271.018
Jurs Tasa
158.924
Jurs Tpsa
112.093
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
34.705
Shadow Xz
26.4485
Shadow Yz
21.7766
Shadow Nu
1.53581
Tcm Name2
AO MAI DING GONG TENG
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2857.mol2
Reference
68
Chi V 3 Ch
0
Dipole Mag
1.43892
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
18.69
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.5815
Kappa 2 Am
2.18657
Kappa 3 Am
0.97989
Num Hdonors
3
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.189
Es Sum Sss N
0
Jurs Dpsa 1
-139.627
Jurs Dpsa 3
47.4654
Jurs Fnsa 1
0.75759
Jurs Fnsa 2
-0.87721
Jurs Fnsa 3
-0.16258
Jurs Fpsa 1
0.2424
Jurs Fpsa 2
0.05199
Jurs Fpsa 3
0.01256
Jurs Pnsa 1
205.322
Jurs Pnsa 2
-237.739
Jurs Pnsa 3
-44.0596
Jurs Ppsa 1
65.6951
Jurs Ppsa 3
3.40574
Jurs Wnsa 1
55.646
Jurs Wnsa 2
-64.4314
Jurs Wnsa 3
-11.9409
Jurs Wpsa 1
17.8045
Jurs Wpsa 3
0.92301
Num Pi Bonds
0
Tcm Name En
EIIipticaI Erycibe
Admet Psa 2 D
54.441
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
2.676
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.224
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
-0.838
Admet Ext Ppb
-9.39049
Drug Likeness
0.417
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
9
Organic Count
10
Rad Of Gyration
1.28048
Shadow Xyfrac
0.72096
Shadow Xzfrac
0.65288
Shadow Yzfrac
0.69478
Strain Energy
13.35
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
143.095
Molecular Sasa
296.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.88772
Shadow Ylength
6.10274
Shadow Zlength
5.13585
Admet Bbb Level
3
Isomeric Smiles
C1C[C@@H]([C@H]2[C@@H](C[C@@H]1N2)O)O
Molecular Savol
255.662
Molecule Weight
143.21
Num Atom Classes
10
Num Bridge Bonds
9
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.27981
Admet Solubility
0.609
Canonical Smiles
C1CC(C2C(CC1N2)O)O
Herb Alias Names
AKOS040761696HY-121748CS-0083150
Minimized Energy
36.54
Molecular Weight
143.090
Molecular Volume
117.64
Molecular Weight
143.18
Molecule Formula
C7H13NO2
Num Macro Chains
0
Molecular Formula
C7H13NO2
Molecular Formula
C7H13NO2
Molecular Formula
C7H13NO2
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
102.742
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.085
Admet Ext Hepatotoxic
-4.50479
Admet Unknown Alog P98
0
Molecular Surface Area
136.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
52.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
8.84684
Fda Maximum Daily Dose (Fdamdd)
0.716
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2956
Admet Ext Ppb Applicability#Mdpvalue
0.998379
Molecular Fractional Polar Surface Area
0.383
Admet Ext Hepatotoxic Applicability#Md
6.29724
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001541
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999881
Quantitative Estimate Of Drug Likeness（Qed）
0.417