Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55160
- Core Entity Id
- 98171
- Source Entity Count
- 1
- Preferred Name
- nor-psi-tropine
- Name En
- Pubchem Id
- 73480
- Smiles Canonical
- OC1C[C@H]2CC[C@@H](C1)N2
- Molecular Formula
- C7H13NO
- Molecular Weight
- 127.1840
- Inchikey
- YYMCYJLIYNNOMK-MEKDEQNOSA-N
- Inchi
- InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7?
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.2650
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 32.2600
- Molecular Volume
- 110.4400
- Alogp
- -0.2650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
nor-psi-tropine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
nor-psi-tropine
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
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
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)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN053203
Etcm Ingredient
nor-psi-tropine
Itcmdb Generated
ITX-INGREDIENT-C4A77CBFE946ITX-INGREDIENT-E9CFA631021E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.19715
Jx
1.98001
Jy
2.04409
Bic
0.66141
Cic
0.97276
Phi
1.23654
Sic
0.69312
Log D
-1.496
Sc 0
9
Sc 1
10
Sc 2
14
Alog P
-0.265
Chi 0
6.26758
Chi 1
4.34333
Chi 2
4.12167
Pmi X
20.4204
Energy
33.79
Sc 3 C
3
Sc 3 P
17
Smiles
N([H])([C@]([H])(C([H])([H])C1([H])[H])C([H])([H])C([H])(O[H])C2([H])[H])[C@@]12[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
3.12123
Chi V 0
5.50769
Chi V 1
3.78503
Chi V 2
3.26309
C Count
7
Kappa 1
5.76
Kappa 2
2
Kappa 3
0.99653
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
35.298
Chi 3 Ch
0
Dipole X
0.04113
Dipole Y
-0.07021
Dipole Z
0.00054
Iac Mean
1.37955
Is Chiral
0
Tcm Name
桑枝;桑椹
Admet Bbb
-0.768
Chi V 3 C
0.41777
Chi V 3 P
2.44818
Es Sum D O
0
Es Sum T N
0
E Adj Equ
85.5451
E Adj Mag
134.606
Hba Count
0
Hbd Count
2
Iac Total
30.3503
Jurs Rasa
0.70269
Jurs Rncg
0.49168
Jurs Rncs
24.5498
Jurs Rpcg
0.74897
Jurs Rpcs
9.58753
Jurs Rpsa
0.2973
Jurs Sasa
259.162
Jurs Tasa
182.111
Jurs Tpsa
77.0512
Num Atoms
9
Num Bonds
10
Num Rings
2
Shadow Xy
31.2546
Shadow Xz
27.2141
Shadow Yz
21.6265
Shadow Nu
1.41636
V Adj Equ
65.3143
V Adj Mag
86.4386
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/nor-psi-tropine.mol2
Chi V 3 Ch
0
Dipole Mag
0.08137
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
9.25
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.6858
Kappa 2 Am
1.9573
Kappa 3 Am
0.96954
Num Chains
1
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
3.46
Es Sum Sss N
0
Jurs Dpsa 1
-158.687
Jurs Dpsa 3
32.5269
Jurs Fnsa 1
0.80615
Jurs Fnsa 2
-0.64413
Jurs Fnsa 3
-0.12131
Jurs Fpsa 1
0.19384
Jurs Fpsa 2
0.01477
Jurs Fpsa 3
0.0042
Jurs Pnsa 1
208.924
Jurs Pnsa 2
-166.933
Jurs Pnsa 3
-31.4383
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
1.08861
Jurs Wnsa 1
54.1453
Jurs Wnsa 2
-43.2628
Jurs Wnsa 3
-8.14762
Jurs Wpsa 1
13.0196
Jurs Wpsa 3
0.28212
Num Pi Bonds
0
Tcm Name En
Morus alba
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
33.625
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.524
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.264
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
-0.265
Admet Ext Ppb
-7.20249
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 Fragments
1
Num Hydrogens
13
Num Ring Bonds
9
Organic Count
9
Rad Of Gyration
1.28529
Shadow Xyfrac
0.69741
Shadow Xzfrac
0.63125
Shadow Yzfrac
0.68349
Strain Energy
6.17
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
127.1
Molecular Sasa
291.736
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.81419
Shadow Ylength
5.73508
Shadow Zlength
5.51707
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
3
Molecular Savol
250.393
Num Atom Classes
9
Num Bridge Bonds
9
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.94207
Admet Solubility
-0.094
Minimized Energy
27.62
Molecular Weight
127.100
Molecular Volume
110.44
Molecular Weight
127.184
Num Macro Chains
0
Molecular Formula
C7H13NO
Molecular Formula
C7H13NO
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
67.2402
Num Bridge Head Atoms
2
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.426
Admet Ext Hepatotoxic
-4.10136
Admet Unknown Alog P98
0
Molecular Surface Area
125.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
32.26
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.23
Admet Ext Ppb Applicability#Md
8.85487
Fda Maximum Daily Dose (Fdamdd)
0.974
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2923
Admet Ext Ppb Applicability#Mdpvalue
0.998317
Molecular Fractional Polar Surface Area
0.256
Admet Ext Hepatotoxic Applicability#Md
6.43356
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001552
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999734
Quantitative Estimate Of Drug Likeness（Qed）
0.489