NPs Basic Information
|
Name |
10-acetyl-phomanoxide
|
| Molecular Formula | C17H26O4 | |
| IUPAC Name* |
(1,6,6,9-tetramethyl-4,13-dioxatricyclo[10.1.0.03,5]tridec-8-en-10-yl)acetate
|
|
| SMILES |
CC(=O)OC1CC2OC2(C)CC2OC2C(C)(C)CC=C1C
|
|
| InChI |
InChI=1S/C17H26O4/c1-10-6-7-16(3,4)15-13(20-15)9-17(5)14(21-17)8-12(10)19-11(2)18/h6,12-15H,7-9H2,1-5H3/b10-6-/t12-,13-,14+,15+,17+/m0/s1
|
|
| InChIKey |
NNCXMLDFCCXCPD-PYQVQVIFSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 294.39 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 51.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.419 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.131 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.056 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.182 | Plasma Protein Binding (PPB): | 81.31% |
| Volume Distribution (VD): | 2.278 | Fu: | 23.62% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.145 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.888 |
| CYP2C9-inhibitor: | 0.076 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.559 |
| CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.338 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.527 | Half-life (T1/2): | 0.155 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.265 |
| Drug-inuced Liver Injury (DILI): | 0.478 | AMES Toxicity: | 0.123 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.169 |
| Skin Sensitization: | 0.471 | Carcinogencity: | 0.196 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.415 |
| Respiratory Toxicity: | 0.592 |
——————————————————————————————————————————
*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 | ||
| ENC004899 |  |
0.556 | D03ZZK |  |
0.258 | ||
| ENC003277 |  |
0.357 | D0W2EK |  |
0.248 | ||
| ENC006152 |  |
0.349 | D0A2AJ |  |
0.244 | ||
| ENC002662 |  |
0.324 | D02JNM |  |
0.241 | ||
| ENC004129 |  |
0.320 | D09WYX |  |
0.239 | ||
| ENC005785 |  |
0.319 | D0X7XG |  |
0.238 | ||
| ENC002259 |  |
0.317 | D0Y2YP |  |
0.237 | ||
| ENC005756 |  |
0.315 | D06IIB |  |
0.237 | ||
| ENC003367 |  |
0.310 | D02QJH |  |
0.233 | ||
| ENC004323 |  |
0.309 | D0D2TN |  |
0.226 | ||