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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3978
- Core Entity Id
- 7608
- Source Entity Count
- 1
- Preferred Name
- 3beta,4beta,5alpha-trihydroxypiperidine
- Name En
- Pubchem Id
- 10080444
- Smiles Canonical
- OC1[C@@H](O)CNC[C@@H]1O
- Molecular Formula
- C5H11NO3
- Molecular Weight
- 133.1470
- Inchikey
- RMCNETIHECSPMZ-IMJSIDKUSA-N
- Inchi
- InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4-/m0/s1
- Isomeric Smiles
- C1[C@@H](C([C@H](CN1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3277
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2990
- Polar Surface Area
- 72.7200
- Molecular Volume
- 102.8900
- Alogp
- -1.9300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,4beta,5alpha-Trihydroxypiperidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta,4beta,5alpha-Trihydroxypiperidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,4beta,5alpha-trihydroxypiperidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,4beta,5alpha-trihydroxypiperidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
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
Name
AKOS006353436
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006353436
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7176534
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7176534
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
佩兰PEI LANFortune EupatoriumAKOS006353436SCHEMBL7176534
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008087
Npass
NPC48814
Tcmid
2182232131
Sym Map
SMIT18023
Pub Chem
10080444
Tcmbank
TCMBANKIN028965
Etcm Ingredient
3beta,4beta,5alpha-Trihydroxypiperidine
Itcmdb Generated
ITX-INGREDIENT-97CA23584D87ITX-INGREDIENT-AE0242463BDA
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
Alog P
-1.93
Chi 0
6.85337
Chi 1
4.21521
Chi 2
3.74458
In Ch I
InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4-/m0/s1
Mol Wt
133.147
Pmi X
34.0166
Energy
15.59
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])(O[H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])[C@]1([H])O[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
Mol Log P
-2.327699999999999
Sc 3 Ch
0
Alog P Mr
30.611
Chi 3 Ch
0
Dipole X
-0.99183
Dipole Y
-0.12158
Dipole Z
-0.67722
Iac Mean
1.60101
In Ch Ikey
RMCNETIHECSPMZ-IMJSIDKUSA-N
Is Chiral
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
0.39525
Jurs Rncg
0.26336
Jurs Rncs
12.0211
Jurs Rpcg
0.31263
Jurs Rpcs
3.92648
Jurs Rpsa
0.60474
Jurs Sasa
264.59
Jurs Tasa
104.581
Jurs Tpsa
160.009
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
34.5357
Shadow Xz
25.1157
Shadow Yz
22.2895
Shadow Nu
1.74629
Tcm Name2
PEI LAN
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/8579.mol2
Reference
1192
Chi V 3 Ch
0
Dipole Mag
1.20711
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 Hdonors
4
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
-55.428
Jurs Dpsa 3
64.9504
Jurs Fnsa 1
0.60474
Jurs Fnsa 2
-0.89309
Jurs Fnsa 3
-0.22667
Jurs Fpsa 1
0.39525
Jurs Fpsa 2
0.13682
Jurs Fpsa 3
0.0188
Jurs Pnsa 1
160.009
Jurs Pnsa 2
-236.301
Jurs Pnsa 3
-59.9742
Jurs Ppsa 1
104.581
Jurs Ppsa 3
4.97617
Jurs Wnsa 1
42.3367
Jurs Wnsa 2
-62.5229
Jurs Wnsa 3
-15.8686
Jurs Wpsa 1
27.671
Jurs Wpsa 3
1.31664
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
Drug Likeness
0.299
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
11
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.31857
Shadow Xyfrac
0.62714
Shadow Xzfrac
0.7
Shadow Yzfrac
0.70683
Strain Energy
3.54
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
7.91556
Shadow Ylength
6.95695
Shadow Zlength
4.53278
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H](C([C@H](CN1)O)O)O
Molecular Savol
247.588
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06054
Admet Solubility
1.911
Canonical Smiles
C1C(C(C(CN1)O)O)O
Herb Alias Names
SCHEMBL7176534AKOS006353436
Minimized Energy
12.05
Molecular Weight
133.070
Molecular Volume
102.89
Molecular Weight
133.146
Num Macro Chains
0
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Num Rotatable Bonds
0
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
2
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)
0.044
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