NPs Basic Information
|
Name |
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
|
| Molecular Formula | C15H28O | |
| IUPAC Name* |
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
|
|
| SMILES |
C[C@H]1CC[C@@H]2[C@H](C1)[C@H](CC[C@@]2(C)O)C(C)C
|
|
| InChI |
InChI=1S/C15H28O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10-14,16H,5-9H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
|
|
| InChIKey |
RYSZDRWMTKGBFI-NJVJYBDUSA-N
|
|
| Synonyms |
alpha-muurolol
|
|
| CAS | NA | |
| PubChem CID | 100949538 | |
| 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: | 224.38 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.694 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00004890 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.596 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.144 | Plasma Protein Binding (PPB): | 96.19% |
| Volume Distribution (VD): | 1.438 | Fu: | 2.40% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.389 | CYP1A2-substrate: | 0.721 |
| CYP2C19-inhibitor: | 0.161 | CYP2C19-substrate: | 0.942 |
| CYP2C9-inhibitor: | 0.383 | CYP2C9-substrate: | 0.848 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.265 |
| CYP3A4-inhibitor: | 0.125 | CYP3A4-substrate: | 0.39 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.315 | Half-life (T1/2): | 0.327 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.459 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.721 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.052 |
——————————————————————————————————————————
*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 | ||
| ENC003050 |  |
0.571 | D04CSZ |  |
0.469 | ||
| ENC003624 |  |
0.534 | D0I2SD |  |
0.276 | ||
| ENC002017 |  |
0.509 | D04SFH |  |
0.276 | ||
| ENC005929 |  |
0.492 | D00VZZ |  |
0.274 | ||
| ENC005930 |  |
0.492 | D0N6FH |  |
0.269 | ||
| ENC000950 |  |
0.469 | D0U3GL |  |
0.268 | ||
| ENC002684 |  |
0.468 | D0Y7LD |  |
0.260 | ||
| ENC004728 |  |
0.468 | D04DJN |  |
0.259 | ||
| ENC004727 |  |
0.468 | D06XMU |  |
0.259 | ||
| ENC005928 |  |
0.443 | D0B4RU |  |
0.259 | ||