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Herb: 3Ingredient: 1Target: 4Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16608
- Core Entity Id
- 21630
- Source Entity Count
- 1
- Preferred Name
- Delta-hydrooxylysine
- Name En
- Pubchem Id
- 10877440
- Smiles Canonical
- C(C(CC(=O)O)N)C(CN)O
- Molecular Formula
- C6H14N2O3
- Molecular Weight
- 162.1890
- Inchikey
- LCWXJXMHJVIJFK-RFZPGFLSSA-N
- Inchi
- InChI=1S/C6H14N2O3/c7-3-5(9)1-4(8)2-6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m1/s1
- Isomeric Smiles
- C([C@H](CC(=O)O)N)[C@H](CN)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5019
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3930
- Polar Surface Area
- 109.5700
- Molecular Volume
- 133.0800
- Alogp
- -4.2070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta-Hydrooxylysine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delta-Hydrooxylysine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-hydrooxylysine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta-hydrooxylysine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
delta-Hydrooxylysine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delta-hydrooxylysine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL6827797
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6827797
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL6827797
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023206
Npass
NPC299251
Tcmid
31212
Sym Map
SMIT19253
Pub Chem
10877440
Tcmbank
TCMBANKIN037632
Etcm Ingredient
delta-Hydrooxylysine
Itcmdb Generated
ITX-INGREDIENT-C0AA40A2FE1E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
3.2968
Jy
3.49933
Bic
0.89488
Cic
0.36363
Phi
4.96705
Sic
0.89488
Log D
-5.031
Sc 0
11
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
-4.207
Chi 0
8.85337
Chi 1
5.07458
Chi 2
4.31207
In Ch I
InChI=1S/C6H14N2O3/c7-3-5(9)1-4(8)2-6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m1/s1
Mol Wt
162.189
Pmi X
24.3369
Energy
3.35
Sc 3 C
3
Sc 3 P
11
Smiles
C(C(CC(=O)O)N)C(CN)O
Zagreb
44
Chi 3 C
0.85771
Chi 3 P
2.9498
Chi V 0
6.23339
Chi V 1
3.44093
Chi V 2
2.4116
Kappa 1
11
Kappa 2
5.625
Kappa 3
5.28925
Mol Log P
-1.501899999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
33.627
Chi 3 Ch
0
Dipole X
4.99998
Dipole Y
-0.45035
Dipole Z
-0.00429
Iac Mean
1.62115
In Ch Ikey
LCWXJXMHJVIJFK-RFZPGFLSSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
0.29965
Chi V 3 P
1.40016
Es Sum D O
10.162
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
1
Hbd Count
3
Iac Total
40.5288
Jurs Rasa
0.28521
Jurs Rncg
0.23261
Jurs Rncs
8.92287
Jurs Rpcg
0.60972
Jurs Rpcs
4.85973
Jurs Rpsa
0.71478
Jurs Sasa
327.721
Jurs Tasa
93.4706
Jurs Tpsa
234.251
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
46.7507
Shadow Xz
35.3794
Shadow Yz
18.7082
Shadow Nu
2.94624
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/4086.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.02022
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
17.244
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.51
Kappa 2 Am
5.19863
Kappa 3 Am
4.85573
Num Hdonors
4
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
-1.047
Es Sum S Ch3
0
Es Sum S Nh2
10.264
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-193.916
Jurs Dpsa 3
79.2976
Jurs Fnsa 1
0.79585
Jurs Fnsa 2
-1.34044
Jurs Fnsa 3
-0.22739
Jurs Fpsa 1
0.20414
Jurs Fpsa 2
0.09214
Jurs Fpsa 3
0.01457
Jurs Pnsa 1
260.819
Jurs Pnsa 2
-439.289
Jurs Pnsa 3
-74.5203
Jurs Ppsa 1
66.9027
Jurs Ppsa 3
4.77734
Jurs Wnsa 1
85.4759
Jurs Wnsa 2
-143.964
Jurs Wnsa 3
-24.4219
Jurs Wpsa 1
21.9255
Jurs Wpsa 3
1.56563
Num Pi Bonds
0
Admet Psa 2 D
112.011
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
0.74
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.532
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
-1.729
Admet Ext Ppb
-10.7451
Drug Likeness
0.393
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
2
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.60456
Shadow Xyfrac
0.62288
Shadow Xzfrac
0.75338
Shadow Yzfrac
0.73437
Strain Energy
2.75
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
162.1
Molecular Sasa
338.28
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7625
Shadow Ylength
6.38091
Shadow Zlength
3.99236
Admet Bbb Level
4
Isomeric Smiles
C([C@H](CC(=O)O)N)[C@H](CN)O
Molecular Savol
291.615
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.35712
Admet Solubility
0.951
Canonical Smiles
C(C(CC(=O)O)N)C(CN)O
Herb Alias Names
SCHEMBL6827797
Minimized Energy
0.6
Molecular Weight
162.100
Molecular Volume
133.08
Molecular Weight
162.187
Num Macro Chains
0
Molecular Formula
C6H14N2O3
Molecular Formula
C6H14N2O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
219.557
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.33
Admet Ext Hepatotoxic
-10.037
Admet Unknown Alog P98
0
Molecular Surface Area
187.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
109.57
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.649
Admet Ext Ppb Applicability#Md
10.7857
Fda Maximum Daily Dose (Fdamdd)
0.639
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1534
Admet Ext Ppb Applicability#Mdpvalue
0.598244
Molecular Fractional Polar Surface Area
0.585
Admet Ext Hepatotoxic Applicability#Md
7.29692
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.98563
Quantitative Estimate Of Drug Likeness（Qed）
0.393