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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30850
- Core Entity Id
- 37473
- Source Entity Count
- 1
- Preferred Name
- Pseudoconhydrine
- Name En
- Pubchem Id
- 120641
- Smiles Canonical
- CCCC1CCC(C[NH2+]1)O
- Molecular Formula
- C8H17NO
- Molecular Weight
- 143.2300
- Inchikey
- BQSAUYXITCMAKS-YUMQZZPRSA-N
- Inchi
- InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1
- Isomeric Smiles
- CCC[C@H]1CC[C@@H](CN1)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8994
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6020
- Polar Surface Area
- 32.2600
- Molecular Volume
- 132.3900
- Alogp
- 1.0910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudoconhydrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoconhydrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudoconhydrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pseudoconhydrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Pseudoconhydrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Pseudoconhydrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S)-6-propylpiperidin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S)-6-propylpiperidin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S-trans)-6-Propyl-3-piperidinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S-trans)-6-Propyl-3-piperidinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
140-55-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
140-55-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Piperidinol, 6-propyl-, (3S-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Piperidinol, 6-propyl-, (3S-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
90282P2S37
Role
alias
Source
HERB_v2
Preferred
No
Name
90282P2S37
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3R7G
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3R7G
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0080100
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0080100
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-90282P2S37
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-90282P2S37
Role
alias
Source
itcmdb_public
Preferred
No
Name
毒参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Poison hemlock
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Pseudoconhydrine(3S,6S)-6-propylpiperidin-3-ol(3S-trans)-6-Propyl-3-piperidinol140-55-63-Piperidinol, 6-propyl-, (3S-trans)-90282P2S37AC1L3R7GBRN 0080100UNII-90282P2S37毒参DU SHENPoison hemlock
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041016
Tcmid
18009
Pub Chem
12064173805498
Tcmbank
TCMBANKIN034896TCMBANKIN057028
Etcm Ingredient
Pseudoconhydrine
Itcmdb Generated
ITX-INGREDIENT-95824588BD42ITX-INGREDIENT-6BB3CEF395D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.16096
Jx
2.07896
Jy
2.14829
Bic
0.65051
Cic
1.16096
Phi
3.15849
Sic
0.65051
Log D
-0.131
Sc 0
10
Sc 1
10
Sc 2
12
Alog P
1.091
Chi 0
7.39734
Chi 1
4.82569
Chi 2
3.91457
In Ch I
InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1
Mol Wt
143.23
Pmi X
15.8762
Energy
-0.22
Sc 3 C
2
Sc 3 P
13
Smiles
CCCC1CCC(C[NH2+]1)O
Zagreb
44
Chi 3 C
0.49279
Chi 3 P
2.83235
Chi V 0
6.63744
Chi V 1
4.24052
Chi V 2
3.12502
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.65088
Mol Log P
0.8994
Sc 3 Ch
0
Alog P Mr
41.739
Chi 3 Ch
0
Dipole X
0.67675
Dipole Y
-0.18267
Dipole Z
-0.03507
Iac Mean
1.29241
In Ch Ikey
BQSAUYXITCMAKS-YUMQZZPRSA-N
Is Chiral
0
Tcm Name
毒参
Admet Bbb
-0.349
Chi V 3 C
0.27343
Chi V 3 P
2.12763
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
0
Hbd Count
2
Iac Total
34.8951
Jurs Rasa
0.78642
Jurs Rncg
0.4255
Jurs Rncs
21.1541
Jurs Rpcg
0.70025
Jurs Rpcs
9.47124
Jurs Rpsa
0.21357
Jurs Sasa
309.578
Jurs Tasa
243.458
Jurs Tpsa
66.1197
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
43.3619
Shadow Xz
34.0523
Shadow Yz
18.3683
Shadow Nu
2.74699
Tcm Name2
DU SHEN
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/7093.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.70184
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
9.132
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.0208
Kappa 2 Am
3.93788
Kappa 3 Am
2.60034
Num Hdonors
2
Num Chains
2
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
2.201
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.319
Es Sum Sss N
0
Jurs Dpsa 1
-193.162
Jurs Dpsa 3
35.1763
Jurs Fnsa 1
0.81197
Jurs Fnsa 2
-0.74756
Jurs Fnsa 3
-0.10808
Jurs Fpsa 1
0.18802
Jurs Fpsa 2
0.01786
Jurs Fpsa 3
0.00554
Jurs Pnsa 1
251.37
Jurs Pnsa 2
-231.428
Jurs Pnsa 3
-33.4583
Jurs Ppsa 1
58.2078
Jurs Ppsa 3
1.71804
Jurs Wnsa 1
77.8187
Jurs Wnsa 2
-71.6451
Jurs Wnsa 3
-10.358
Jurs Wpsa 1
18.0199
Jurs Wpsa 3
0.53187
Num Pi Bonds
0
Tcm Name En
Poison hemlock
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
5.428
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.584
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
1.091
Admet Ext Ppb
-6.59406
Drug Likeness
0.602
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
1
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
2
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.58187
Shadow Xyfrac
0.63364
Shadow Xzfrac
0.75255
Shadow Yzfrac
0.73732
Strain Energy
0.87
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
143.131
Molecular Sasa
340.316
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1489
Shadow Ylength
6.13806
Shadow Zlength
4.05859
Admet Bbb Level
2
Isomeric Smiles
CCC[C@H]1CC[C@@H](CN1)O
Molecular Savol
290.123
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.66687
Admet Solubility
-0.979
Canonical Smiles
CCCC1CCC(CN1)O
Herb Alias Names
(3S,6S)-6-propylpiperidin-3-ol140-55-6(3S-trans)-6-Propyl-3-piperidinolBRN 008010090282P2S37(+)-PseudoconhydrineAC1L3R7GUNII-90282P2S373-Piperidinol, 6-propyl-, (3S-trans)-
Minimized Energy
-1.09
Molecular Weight
143.130
Molecular Volume
132.39
Molecular Weight
144.23 g/mol
Num Macro Chains
0
Molecular Formula
C8H17NO
Molecular Formula
C8H18NO+
Molecular Formula
C8H17NO
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
67.2402
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.4
Admet Ext Hepatotoxic
-6.35463
Admet Unknown Alog P98
0
Molecular Surface Area
168.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.197
Admet Ext Ppb Applicability#Md
9.98149
Fda Maximum Daily Dose (Fdamdd)
0.868
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6169
Admet Ext Ppb Applicability#Mdpvalue
0.908873
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
7.08537
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.043914
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99365
Quantitative Estimate Of Drug Likeness（Qed）
0.602