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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14626
- Core Entity Id
- 19422
- Source Entity Count
- 1
- Preferred Name
- Cis-4-hydroxymethylpeoline
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C6H11NO3
- Molecular Weight
- 145.1560
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.7440
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 69.5600
- Molecular Volume
- 115.9300
- Alogp
- -3.7440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-4-hydroxymethylpeoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-4-hydroxymethylpeoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-4-hydroxymethylpeoline
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020783
Tcmid
31236
Tcmbank
TCMBANKIN044177
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.24784
Jy
2.38548
Bic
0.90243
Cic
0.19999
Phi
2.36865
Sic
0.93979
Log D
-3.743
Sc 0
10
Sc 1
10
Sc 2
13
Alog P
-3.744
Chi 0
7.56047
Chi 1
4.73638
Chi 2
4.09142
Pmi X
19.5546
Energy
19.48
Sc 3 C
3
Sc 3 P
15
Zagreb
46
Chi 3 C
0.70412
Chi 3 P
3.10194
Chi V 0
5.57869
Chi V 1
3.30785
Chi V 2
2.58337
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
Sc 3 Ch
0
Alog P Mr
28.944
Chi 3 Ch
0
Dipole X
-2.76322
Dipole Y
2.23963
Dipole Z
0.04027
Iac Mean
1.61525
Is Chiral
0
Admet Bbb
-1.61
Chi V 3 C
0.35889
Chi V 3 P
1.77825
Es Sum D O
10.318
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
2
Iac Total
33.9203
Jurs Rasa
0.39367
Jurs Rncg
0.29958
Jurs Rncs
14.83
Jurs Rpcg
0.65937
Jurs Rpcs
5.25548
Jurs Rpsa
0.60632
Jurs Sasa
289.579
Jurs Tasa
114
Jurs Tpsa
175.579
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.2737
Shadow Xz
29.5941
Shadow Yz
17.3024
Shadow Nu
2.34586
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/4124.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.55709
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
17.115
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.65471
Kappa 2 Am
3.09437
Kappa 3 Am
1.76363
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-0.824
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.797
Es Sum Sss N
0
Jurs Dpsa 1
-120.028
Jurs Dpsa 3
60.4729
Jurs Fnsa 1
0.70724
Jurs Fnsa 2
-0.93489
Jurs Fnsa 3
-0.19222
Jurs Fpsa 1
0.29275
Jurs Fpsa 2
0.12229
Jurs Fpsa 3
0.01661
Jurs Pnsa 1
204.803
Jurs Pnsa 2
-270.724
Jurs Pnsa 3
-55.661
Jurs Ppsa 1
84.7757
Jurs Ppsa 3
4.81192
Jurs Wnsa 1
59.3067
Jurs Wnsa 2
-78.3961
Jurs Wnsa 3
-16.1183
Jurs Wpsa 1
24.5493
Jurs Wpsa 3
1.39343
Num Pi Bonds
0
Admet Psa 2 D
71.741
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.246
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.322
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.039
Admet Ext Ppb
-7.81262
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
1
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
5
Organic Count
10
Rad Of Gyration
1.65022
Shadow Xyfrac
0.69455
Shadow Xzfrac
0.72303
Shadow Yzfrac
0.7
Strain Energy
4.13
Es Count Ss Ch2
3
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
145.074
Molecular Sasa
306.27
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.79886
Shadow Ylength
5.91748
Shadow Zlength
4.17707
Admet Bbb Level
3
Molecular Savol
266.318
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.44693
Admet Solubility
0.838
Minimized Energy
15.35
Molecular Volume
115.93
Molecular Weight
145.156
Num Macro Chains
0
Molecular Formula
C6H11NO3
Molecular Formula
C6H11NO3
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
129.581
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.046
Admet Ext Hepatotoxic
-8.44864
Admet Unknown Alog P98
0
Molecular Surface Area
149.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
69.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.423
Admet Ext Ppb Applicability#Md
11.4991
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1393
Admet Ext Ppb Applicability#Mdpvalue
0.248567
Molecular Fractional Polar Surface Area
0.466
Admet Ext Hepatotoxic Applicability#Md
7.89707
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000219
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.911029