NPs Basic Information
|
Name |
epi-Longipinanol
|
| Molecular Formula | C15H26O | |
| IUPAC Name* |
(2S,6S,7S)-2,6,9,9-tetramethyltricyclo[5.4.0.03,8]undecan-6-ol
|
|
| SMILES |
C[C@@H]1C2CCC(C3[C@H]2[C@@](CCC13)(C)O)(C)C
|
|
| InChI |
InChI=1S/C15H26O/c1-9-10-6-8-15(4,16)13-11(9)5-7-14(2,3)12(10)13/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13-,15-/m0/s1
|
|
| InChIKey |
WHIUDXGNUHDGLA-AYMWDHPDSA-N
|
|
| Synonyms |
epi-Longipinanol; Q67879863
|
|
| CAS | NA | |
| PubChem CID | 91746617 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 222.37 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.651 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.593 | MDCK Permeability: | 0.00003390 |
| Pgp-inhibitor: | 0.038 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.052 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.591 | Plasma Protein Binding (PPB): | 89.13% |
| Volume Distribution (VD): | 1.185 | Fu: | 11.67% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.29 | CYP1A2-substrate: | 0.512 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.269 | CYP2C9-substrate: | 0.242 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.286 |
| CYP3A4-inhibitor: | 0.194 | CYP3A4-substrate: | 0.43 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.765 | Half-life (T1/2): | 0.075 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.777 | Maximum Recommended Daily Dose: | 0.234 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.13 |
| Eye Corrosion: | 0.517 | Eye Irritation: | 0.223 |
| Respiratory Toxicity: | 0.973 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002222 |  |
0.458 | D0U3GL |  |
0.284 | ||
| ENC002256 |  |
0.433 | D04SFH |  |
0.276 | ||
| ENC003089 |  |
0.413 | D0I2SD |  |
0.276 | ||
| ENC001893 |  |
0.387 | D0SC8F |  |
0.272 | ||
| ENC001196 |  |
0.381 | D07QKN |  |
0.271 | ||
| ENC001299 |  |
0.381 | D0V8HA |  |
0.271 | ||
| ENC003118 |  |
0.377 | D0N6FH |  |
0.269 | ||
| ENC002221 |  |
0.365 | D0Z1XD |  |
0.268 | ||
| ENC003125 |  |
0.365 | D0Q6NZ |  |
0.267 | ||
| ENC002827 |  |
0.364 | D08QKJ |  |
0.261 | ||