NPs Basic Information
|
Name |
pleosporalin I
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
CC(=O)CC1CC(=O)c2c(O)cc(O)cc2C1O
|
|
| InChI |
InChI=1S/C13H14O5/c1-6(14)2-7-3-10(16)12-9(13(7)18)4-8(15)5-11(12)17/h4-5,7,13,15,17-18H,2-3H2,1H3/t7-,13+/m1/s1
|
|
| InChIKey |
OVUCOOAKYGXENQ-UHLUBPPHSA-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: | 250.25 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.744 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.916 | MDCK Permeability: | 0.00000465 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.979 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.268 |
| 30% Bioavailability (F30%): | 0.011 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.103 | Plasma Protein Binding (PPB): | 57.34% |
| Volume Distribution (VD): | 0.864 | Fu: | 52.40% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.263 | CYP1A2-substrate: | 0.434 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.076 |
| CYP2C9-inhibitor: | 0.061 | CYP2C9-substrate: | 0.859 |
| CYP2D6-inhibitor: | 0.167 | CYP2D6-substrate: | 0.449 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.209 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.899 | Half-life (T1/2): | 0.78 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.329 | AMES Toxicity: | 0.063 |
| Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.622 |
| Skin Sensitization: | 0.301 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.48 |
| Respiratory Toxicity: | 0.271 |
——————————————————————————————————————————
*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 | ||
| ENC006045 |  |
0.737 | D07MGA |  |
0.346 | ||
| ENC002936 |  |
0.630 | D08QJS |  |
0.245 | ||
| ENC003216 |  |
0.630 | D0BA6T |  |
0.243 | ||
| ENC005853 |  |
0.630 | D07EXH |  |
0.241 | ||
| ENC006107 |  |
0.630 | D0AZ8C |  |
0.237 | ||
| ENC006046 |  |
0.567 | D0R9WP |  |
0.234 | ||
| ENC003360 |  |
0.509 | D0O1UZ |  |
0.233 | ||
| ENC003000 |  |
0.509 | D0P7JZ |  |
0.233 | ||
| ENC006047 |  |
0.492 | D04AIT |  |
0.233 | ||
| ENC001509 |  |
0.483 | D08HVR |  |
0.232 | ||