Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 7Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25903
- Core Entity Id
- 31984
- Source Entity Count
- 1
- Preferred Name
- Mesotrihydroxypiperidine
- Name En
- Pubchem Id
- 445612
- Smiles Canonical
- Molecular Formula
- C5H11NO3
- Molecular Weight
- 133.1500
- Inchikey
- RMCNETIHECSPMZ-NGQZWQHPSA-N
- Inchi
- InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5?
- Isomeric Smiles
- Cas Id
- 172588-13-5
- Ob Score
- 50.1010
- Mol Logp
- -1.9300
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 72.7200
- Molecular Volume
- 107.0100
- Alogp
- -1.9300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesotrihydroxypiperidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mesotrihydroxypiperidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesotrihydroxypiperidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mesotrihydroxypiperidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mesotrihydroxypiperidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mesotrihydroxypiperidine
Role
alias
Source
TCMBank
Preferred
No
Name
佩兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PEI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fortune Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
佩兰PEI LANFortune Eupatorium
Cross References
Trusted external identifiers retained for this final record.
Cas
172588-13-5
Herb
HBIN034797
Tcmid
13796
Tcmsp
MOL002512
Sym Map
SMIT01118
Tcmbank
TCMBANKIN005793TCMBANKIN052891
Etcm Ingredient
Mesotrihydroxypiperidine
Itcmdb Generated
ITX-INGREDIENT-5D32424B6970ITX-INGREDIENT-DCF377982D4A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.19715
Jx
2.28826
Jy
2.45285
Bic
0.69312
Cic
0.97276
Phi
2.02144
Sic
0.69312
Log D
-1.949
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
-1.93
Chi 0
6.85337
Chi 1
4.21521
Chi 2
3.74458
Pmi X
36.053
Cas Id
172588-13-5
Energy
1.27
Sc 3 C
3
Sc 3 P
14
Smiles
[C@]1([H])(O[H])C([H])(O[H])[C@]([H])(O[H])C([H])([H])N([H])C1([H])[H]
Zagreb
42
Chi 3 C
0.66385
Chi 3 P
3.11406
Chi V 0
4.9879
Chi V 1
2.96486
Chi V 2
2.28353
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.46938
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.611
Chi 3 Ch
0
Dipole X
-0.55466
Dipole Y
0.96097
Dipole Z
0.18686
Iac Mean
1.60101
Is Chiral
0
Ob Score
50.10150.1014159650.101416
Suppress
0
Tcm Name
佩兰
Chi V 3 C
0.29688
Chi V 3 P
1.4954
Es Sum D O
0
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
0
Hbd Count
4
Iac Total
32.0203
Jurs Rasa
0.39201
Jurs Rncg
0.26336
Jurs Rncs
11.9647
Jurs Rpcg
0.31263
Jurs Rpcs
2.79384
Jurs Rpsa
0.60798
Jurs Sasa
262.462
Jurs Tasa
102.89
Jurs Tpsa
159.571
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
35.9254
Shadow Xz
23.0095
Shadow Yz
20.6738
Shadow Nu
2.0117
Tcm Name2
PEI LAN
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/5328.mol2
Reference
1192
Chi V 3 Ch
0
Dipole Mag
1.12518
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
26.657
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.95312
Kappa 2 Am
2.61652
Kappa 3 Am
1.39594
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
2.754
Es Sum Sss N
0
Jurs Dpsa 1
-56.6812
Jurs Dpsa 3
64.8256
Jurs Fnsa 1
0.60798
Jurs Fnsa 2
-0.89787
Jurs Fnsa 3
-0.22798
Jurs Fpsa 1
0.39201
Jurs Fpsa 2
0.1357
Jurs Fpsa 3
0.01901
Jurs Pnsa 1
159.571
Jurs Pnsa 2
-235.655
Jurs Pnsa 3
-59.8356
Jurs Ppsa 1
102.89
Jurs Ppsa 3
4.98998
Jurs Wnsa 1
41.8814
Jurs Wnsa 2
-61.8505
Jurs Wnsa 3
-15.7046
Jurs Wpsa 1
27.0047
Jurs Wpsa 3
1.30967
Num Pi Bonds
0
Tcm Name En
Fortune Eupatorium
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
0.718
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.631
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
-1.93
Admet Ext Ppb
-7.95023
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
11
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.32466
Shadow Xyfrac
0.62567
Shadow Xzfrac
0.745
Shadow Yzfrac
0.72432
Strain Energy
1.86
Es Count Ss Ch2
2
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
133.074
Molecular Sasa
286.123
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.8824
Shadow Ylength
7.2844
Shadow Zlength
3.91825
Admet Bbb Level
4
Molecular Savol
247.588
Molecule Weight
133.17
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06054
Admet Solubility
1.911
Minimized Energy
-0.59
Molecular Weight
133.070
Molecular Volume
107.01
Molecular Weight
133.15
Molecule Formula
C5H11NO3
Num Macro Chains
0
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
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
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
0.627
Admet Ext Hepatotoxic
-2.63919
Admet Unknown Alog P98
0
Molecular Surface Area
136.8
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
0.483
Admet Ext Ppb Applicability#Md
10.9372
Fda Maximum Daily Dose (Fdamdd)
0.144
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7561
Admet Ext Ppb Applicability#Mdpvalue
0.519601
Molecular Fractional Polar Surface Area
0.531
Admet Ext Hepatotoxic Applicability#Md
8.12409
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00054
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.850516
Quantitative Estimate Of Drug Likeness（Qed）
0.299