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Herb: 2Ingredient: 1Target: 11Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1525
- Core Entity Id
- 4884
- Source Entity Count
- 1
- Preferred Name
- 2alpha,3beta,4alpha-trihydroxynortropane
- Name En
- Pubchem Id
- 162944859
- Smiles Canonical
- OC1[C@@H](O)[C@H]2CC[C@H](N2)[C@H]1O
- Molecular Formula
- C7H13NO3
- Molecular Weight
- 159.1850
- Inchikey
- SYOMWKCHPLIBRY-WAHCGKIUSA-N
- Inchi
- InChI=1S/C7H13NO3/c9-5-3-1-2-4(8-3)6(10)7(5)11/h3-11H,1-2H2/t3-,4+,5-,6+,7?
- Isomeric Smiles
- C1C[C@H]2[C@@H](C([C@@H]([C@@H]1N2)O)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
- 124.5000
- Alogp
- -1.4110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,3beta,4alpha-trihydroxynortropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,3beta,4alpha-trihydroxynortropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2alpha,3beta,4alpha-trihydroxynortropane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,3beta,4alpha-trihydroxynortropane
Role
preferred
Source
HERB_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
15.祛风湿药(23-26);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal;tonifying and replenishing medicinal
Role
level1_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
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桑枝;桑椹Morus alba15.祛风湿药(23-26);13.补虚药(60-62)wind-dampness dispelling medicinal;tonifying and replenishing medicinal2.祛风湿清热药(5-8);4.补阴药(17-17)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005216
Tcmid
21799
Pub Chem
162944859
Tcmbank
TCMBANKIN053165
Etcm Ingredient
2alpha,3beta,4alpha-trihydroxynortropane
Itcmdb Generated
ITX-INGREDIENT-3F360D230EEFITX-INGREDIENT-682E514038F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23127
Jx
2.07662
Jy
2.18863
Bic
0.62239
Cic
1.22816
Phi
1.64449
Sic
0.64498
Log D
-2.58
Sc 0
11
Sc 1
12
Sc 2
18
Alog P
-1.411
Chi 0
8.00807
Chi 1
5.19837
Chi 2
4.91056
In Ch I
InChI=1S/C7H13NO3/c9-5-3-1-2-4(8-3)6(10)7(5)11/h3-11H,1-2H2/t3-,4+,5-,6+,7?
Mol Wt
159.185
Pmi X
52.6354
Energy
19.55
Sc 3 C
5
Sc 3 P
25
Smiles
N([H])([C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])(O[H])[C@@]2(O[H])[H])[C@@]12[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.91068
Chi 3 P
4.65957
Chi V 0
6.1426
Chi V 1
4.00177
Chi V 2
3.42878
C Count
7
Kappa 1
7.63888
Kappa 2
2.5
Kappa 3
1.024
Mol Log P
-1.7967
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
37.492
Chi 3 Ch
0
Dipole X
-0.96874
Dipole Y
-0.01619
Dipole Z
0.89153
Iac Mean
1.56362
In Ch Ikey
SYOMWKCHPLIBRY-WAHCGKIUSA-N
Is Chiral
0
Tcm Name
桑枝;桑椹
Chi V 3 C
0.4939
Chi V 3 P
2.74115
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
0.4575
Jurs Rncg
0.25272
Jurs Rncs
10.3981
Jurs Rpcg
0.28928
Jurs Rpcs
1.18779
Jurs Rpsa
0.54249
Jurs Sasa
281.912
Jurs Tasa
128.975
Jurs Tpsa
152.937
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
35.5941
Shadow Xz
25.6403
Shadow Yz
28.2564
Shadow Nu
1.41501
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,4alpha-trihydroxynortropane.mol2
Chi V 3 Ch
0
Dipole Mag
1.31664
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
28.011
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
0.98022
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
-158.251
Jurs Dpsa 3
63.4374
Jurs Fnsa 1
0.78067
Jurs Fnsa 2
-1.20052
Jurs Fnsa 3
-0.21032
Jurs Fpsa 1
0.21932
Jurs Fpsa 2
0.08247
Jurs Fpsa 3
0.0147
Jurs Pnsa 1
220.081
Jurs Pnsa 2
-338.44
Jurs Pnsa 3
-59.2908
Jurs Ppsa 1
61.8307
Jurs Ppsa 3
4.14657
Jurs Wnsa 1
62.0437
Jurs Wnsa 2
-95.4102
Jurs Wnsa 3
-16.7148
Jurs Wpsa 1
17.4308
Jurs Wpsa 3
1.16896
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
1.694
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.6
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
-1.411
Admet Ext Ppb
-11.5014
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
1.49524
Shadow Xyfrac
0.63825
Shadow Xzfrac
0.65057
Shadow Yzfrac
0.66849
Strain Energy
3.23
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
7.211
Shadow Ylength
7.73373
Shadow Zlength
5.46547
Level1 Name En
wind-dampness dispelling medicinal;tonifying and replenishing medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
C1C[C@H]2[C@@H](C([C@@H]([C@@H]1N2)O)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
-2.12126
Admet Solubility
1.14
Canonical Smiles
C1CC2C(C(C(C1N2)O)O)O
Minimized Energy
16.32
Molecular Weight
159.090
Molecular Volume
124.5
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
0.314
Admet Ext Hepatotoxic
-3.55313
Admet Unknown Alog P98
0
Molecular Surface Area
147.7
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
12.3277
Fda Maximum Daily Dose (Fdamdd)
0.205
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0586
Admet Ext Ppb Applicability#Mdpvalue
0.042791
Molecular Fractional Polar Surface Area
0.492
Admet Ext Hepatotoxic Applicability#Md
7.97821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000265
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.891827
Quantitative Estimate Of Drug Likeness（Qed）
0.336