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Herb: 1Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 53169
- Core Entity Id
- 96180
- Source Entity Count
- 1
- Preferred Name
- 2alpha,3beta,6exo-trihydroxynortropane
- Name En
- Pubchem Id
- 11030102
- Smiles Canonical
- O[C@H]1[C@H](O)C[C@@H]2N[C@H]1C[C@H]2O
- Molecular Formula
- C7H13NO3
- Molecular Weight
- 159.1850
- Inchikey
- MOPMNYGCKDMKSI-PAMBMQIZSA-N
- Inchi
- InChI=1S/C7H13NO3/c9-5-2-4-7(11)6(10)1-3(5)8-4/h3-11H,1-2H2/t3-,4-,5+,6+,7+/m0/s1
- Isomeric Smiles
- C1[C@H]2[C@@H](C[C@H](N2)[C@H]([C@@H]1O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7967
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3360
- Polar Surface Area
- 72.7200
- Molecular Volume
- 128.2800
- Alogp
- -1.9290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,3beta,6exo-trihydroxynortropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,3beta,6exo-trihydroxynortropane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桑枝;桑椹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morus alba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8);4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal;yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2alpha,3beta,23-trihydroxynortropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
桑枝;桑椹Morus alba2.祛风湿清热药(5-8);4.补阴药(17-17)wind-dampness dispelling and heat clearing medicinal;yin-tonifying medicinal2alpha,3beta,23-trihydroxynortropane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005209
Tcmid
2180021809
Pub Chem
11030102
Tcmbank
TCMBANKIN050543
Etcm Ingredient
2alpha,3beta,6exo-trihydroxynortropane
Itcmdb Generated
ITX-INGREDIENT-0F0F060E1191ITX-INGREDIENT-BAEA6158FEE8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23127
Jx
2.03929
Jy
2.14549
Bic
0.62239
Cic
1.22816
Phi
1.64449
Sic
0.64498
Log D
-3.155
Sc 0
11
Sc 1
12
Sc 2
18
Alog P
-1.929
Chi 0
8.00807
Chi 1
5.18154
Chi 2
5.04095
In Ch I
InChI=1S/C7H13NO3/c9-5-2-4-7(11)6(10)1-3(5)8-4/h3-11H,1-2H2/t3-,4-,5+,6+,7+/m0/s1
Mol Wt
159.185
Pmi X
38.971
Energy
40.27
Sc 3 C
5
Sc 3 P
24
Smiles
N([H])([C@]([H])([C@]([H])(O[H])C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[H])[H])[C@@]12[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.99718
Chi 3 P
4.40044
Chi V 0
6.1426
Chi V 1
3.98493
Chi V 2
3.47634
C Count
7
Kappa 1
7.63888
Kappa 2
2.5
Kappa 3
1.11111
Mol Log P
-1.7967
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
37.714
Chi 3 Ch
0
Dipole X
0.69047
Dipole Y
-0.27921
Dipole Z
-1.21493
Iac Mean
1.56362
In Ch Ikey
MOPMNYGCKDMKSI-PAMBMQIZSA-N
Is Chiral
0
Tcm Name
桑枝;桑椹
Chi V 3 C
0.53258
Chi V 3 P
2.68994
Es Sum D O
0
Es Sum T N
0
E Adj Equ
116.824
E Adj Mag
186.117
Hba Count
0
Hbd Count
4
Iac Total
37.527
Jurs Rasa
0.48092
Jurs Rncg
0.26269
Jurs Rncs
11.9341
Jurs Rpcg
0.29483
Jurs Rpcs
4.48628
Jurs Rpsa
0.51907
Jurs Sasa
275.21
Jurs Tasa
132.356
Jurs Tpsa
142.854
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
34.6253
Shadow Xz
29.4691
Shadow Yz
25.3808
Shadow Nu
1.3525
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/2alpha,3beta,6exo-trihydroxynortropane.mol2
Chi V 3 Ch
0
Dipole Mag
1.42504
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
27.983
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.48714
Kappa 2 Am
2.41607
Kappa 3 Am
1.06417
Num Hdonors
4
Num Chains
3
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
3.06
Es Sum Sss N
0
Jurs Dpsa 1
-121.117
Jurs Dpsa 3
59.7273
Jurs Fnsa 1
0.72004
Jurs Fnsa 2
-1.07279
Jurs Fnsa 3
-0.19861
Jurs Fpsa 1
0.27995
Jurs Fpsa 2
0.09051
Jurs Fpsa 3
0.01842
Jurs Pnsa 1
198.164
Jurs Pnsa 2
-295.242
Jurs Pnsa 3
-54.6568
Jurs Ppsa 1
77.0469
Jurs Ppsa 3
5.0705
Jurs Wnsa 1
54.5367
Jurs Wnsa 2
-81.2536
Jurs Wnsa 3
-15.0421
Jurs Wpsa 1
21.2041
Jurs Wpsa 3
1.39545
Num Pi Bonds
0
Tcm Name En
Morus alba
Level1 Name
15.祛风湿药(23-26);13.补虚药(60-62)
Level2 Name
2.祛风湿清热药(5-8);4.补阴药(17-17)
Admet Psa 2 D
75.256
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.015
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.894
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
-1.929
Admet Ext Ppb
-11.7712
Drug Likeness
0.336
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
4
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
9
Organic Count
11
Rad Of Gyration
1.35858
Shadow Xyfrac
0.66289
Shadow Xzfrac
0.66047
Shadow Yzfrac
0.6572
Strain Energy
8.82
Es Count Ss Ch2
2
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
159.09
Molecular Sasa
302.19
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.76827
Shadow Ylength
6.72393
Shadow Zlength
5.74359
Level1 Name En
wind-dampness dispelling medicinal;tonifying and replenishing medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal;yin-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]2[C@@H](C[C@H](N2)[C@H]([C@@H]1O)O)O
Molecular Savol
260.931
Num Atom Classes
11
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.71736
Admet Solubility
1.592
Canonical Smiles
C1C2C(CC(N2)C(C1O)O)O
Minimized Energy
31.45
Molecular Weight
159.090
Molecular Volume
128.28
Molecular Weight
159.183
Num Macro Chains
0
Molecular Formula
C7H13NO3
Molecular Formula
C7H13NO3
Molecular Formula
C7H13NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
138.243
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
0.543
Admet Ext Hepatotoxic
-3.71957
Admet Unknown Alog P98
0
Molecular Surface Area
147.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
72.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.457
Admet Ext Ppb Applicability#Md
9.43169
Fda Maximum Daily Dose (Fdamdd)
0.714
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1837
Admet Ext Ppb Applicability#Mdpvalue
0.982209
Molecular Fractional Polar Surface Area
0.492
Admet Ext Hepatotoxic Applicability#Md
6.35327
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000196
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999833
Quantitative Estimate Of Drug Likeness（Qed）
0.336