Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24598
- Core Entity Id
- 30531
- Source Entity Count
- 1
- Preferred Name
- Liguloxidol
- Name En
- Pubchem Id
- 15922921
- Smiles Canonical
- CC1CCC2C13CC(CC(C2C)O)C(O3)(C)C
- Molecular Formula
- C15H26O2
- Molecular Weight
- 238.3710
- Inchikey
- YEHOSOZZRKVZEO-BQVODAHPSA-N
- Inchi
- InChI=1S/C15H26O2/c1-9-5-6-12-10(2)13(16)7-11-8-15(9,12)17-14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@]13C[C@@H](C[C@@H]([C@@H]2C)O)C(O3)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9871
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7030
- Polar Surface Area
- 29.4600
- Molecular Volume
- 218.1400
- Alogp
- 2.4770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liguloxidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Liguloxidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liguloxidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
liguloxidol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033180
Tcmid
12809
Pub Chem
15922921
Tcmbank
TCMBANKIN049523
Etcm Ingredient
Liguloxidol
Itcmdb Generated
ITX-INGREDIENT-64CBF064888E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
1.99354
Jy
2.04599
Bic
0.84099
Cic
0.51499
Phi
2.45103
Sic
0.874
Log D
2.477
Sc 0
17
Sc 1
19
Sc 2
32
Alog P
2.477
Chi 0
12.4223
Chi 1
7.86664
Chi 2
8.45656
In Ch I
InChI=1S/C15H26O2/c1-9-5-6-12-10(2)13(16)7-11-8-15(9,12)17-14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,15+/m1/s1
Mol Wt
238.371
Pmi X
127.878
Energy
65.39
Sc 3 C
13
Sc 3 P
46
Smiles
CC1CCC2C13CC(CC(C2C)O)C(O3)(C)C
Zagreb
102
Chi 3 C
2.46931
Chi 3 P
7.33547
Chi V 0
11.5706
Chi V 1
7.24863
Chi V 2
7.30857
Kappa 1
12.0554
Kappa 2
3.51562
Kappa 3
1.48204
Mol Log P
2.987100000000002
Sc 3 Ch
0
Alog P Mr
68.265
Chi 3 Ch
0
Dipole X
-1.04751
Dipole Y
-0.01952
Dipole Z
1.1473
Iac Mean
1.17475
In Ch Ikey
YEHOSOZZRKVZEO-BQVODAHPSA-N
Is Chiral
0
Admet Bbb
0.141
Chi V 3 C
1.84523
Chi V 3 P
6.14176
Es Sum D O
0
Es Sum T N
0
E Adj Equ
243.351
E Adj Mag
384
Hba Count
1
Hbd Count
1
Iac Total
50.5146
Jurs Rasa
0.86513
Jurs Rncg
0.34868
Jurs Rncs
14.0473
Jurs Rpcg
0.37749
Jurs Rpcs
0
Jurs Rpsa
0.13486
Jurs Sasa
386.104
Jurs Tasa
334.031
Jurs Tpsa
52.073
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
59.9462
Shadow Xz
39.8632
Shadow Yz
35.3332
Shadow Nu
1.76977
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4896.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.55368
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
10.386
Es Sum Ss O
6.584
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9796
Kappa 2 Am
3.4782
Kappa 3 Am
1.46291
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
9.017
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.638
Jurs Dpsa 3
34.1329
Jurs Fnsa 1
0.96184
Jurs Fnsa 2
-1.08345
Jurs Fnsa 3
-0.08622
Jurs Fpsa 1
0.03815
Jurs Fpsa 2
0.00758
Jurs Fpsa 3
0.00218
Jurs Pnsa 1
371.371
Jurs Pnsa 2
-418.322
Jurs Pnsa 3
-33.2882
Jurs Ppsa 1
14.7331
Jurs Ppsa 3
0.84469
Jurs Wnsa 1
143.388
Jurs Wnsa 2
-161.516
Jurs Wnsa 3
-12.8527
Jurs Wpsa 1
5.6885
Jurs Wpsa 3
0.32614
Num Pi Bonds
0
Admet Psa 2 D
29.745
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.61
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.037
Es Sum Sss Nh
0
Es Sum Ssss C
0.03
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.477
Admet Ext Ppb
-2.75716
Drug Likeness
0.703
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
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
14
Organic Count
17
Rad Of Gyration
1.86157
Shadow Xyfrac
0.69265
Shadow Xzfrac
0.69371
Shadow Yzfrac
0.72253
Strain Energy
8.94
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
238.193
Molecular Sasa
407.726
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0845
Shadow Ylength
8.58196
Shadow Zlength
5.69819
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@]13C[C@@H](C[C@@H]([C@@H]2C)O)C(O3)(C)C
Molecular Savol
344.713
Num Atom Classes
16
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.96346
Admet Solubility
-3.537
Canonical Smiles
CC1CCC2C13CC(CC(C2C)O)C(O3)(C)C
Minimized Energy
56.45
Molecular Weight
238.190
Molecular Volume
218.14
Molecular Weight
238.37 g/mol
Num Macro Chains
0
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.22
Admet Ext Hepatotoxic
-2.82134
Admet Unknown Alog P98
0
Molecular Surface Area
261.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
7.90349
Fda Maximum Daily Dose (Fdamdd)
0.666
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0665
Admet Ext Ppb Applicability#Mdpvalue
0.999994
Molecular Fractional Polar Surface Area
0.112
Admet Ext Hepatotoxic Applicability#Md
8.74222
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.106064
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.58807
Quantitative Estimate Of Drug Likeness（Qed）
0.703