NPs Basic Information
|
Name |
pleosporalin H
|
| Molecular Formula | C14H18O6 | |
| IUPAC Name* |
3,4,8-trihydroxy-3-(2-hydroxypropyl)-6-methoxy-2,4-dihydronaphthalen-1-one
|
|
| SMILES |
COc1cc(O)c2c(c1)C(O)C(O)(CC(C)O)CC2=O
|
|
| InChI |
InChI=1S/C14H18O6/c1-7(15)5-14(19)6-11(17)12-9(13(14)18)3-8(20-2)4-10(12)16/h3-4,7,13,15-16,18-19H,5-6H2,1-2H3/t7-,13+,14-/m0/s1
|
|
| InChIKey |
LDHFAKXSMLXKFH-MEYOVJIESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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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: | 282.29 | ALogp: | 0.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.656 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.21 | MDCK Permeability: | 0.00001010 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.827 |
| Human Intestinal Absorption (HIA): | 0.401 | 20% Bioavailability (F20%): | 0.112 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.532 | Plasma Protein Binding (PPB): | 37.11% |
| Volume Distribution (VD): | 1.602 | Fu: | 47.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.508 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.806 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.76 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.293 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 6.309 | Half-life (T1/2): | 0.509 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.169 |
| Drug-inuced Liver Injury (DILI): | 0.101 | AMES Toxicity: | 0.054 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.761 |
| Skin Sensitization: | 0.073 | Carcinogencity: | 0.007 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.027 |
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*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 | ||
| ENC006047 |  |
0.524 | D07MGA |  |
0.281 | ||
| ENC006046 |  |
0.523 | D0D1DI |  |
0.242 | ||
| ENC006081 |  |
0.486 | D0Q1IT |  |
0.242 | ||
| ENC006080 |  |
0.486 | D04KJO |  |
0.242 | ||
| ENC006045 |  |
0.486 | D04UTT |  |
0.236 | ||
| ENC002028 |  |
0.459 | D0DJ1B |  |
0.235 | ||
| ENC002669 |  |
0.455 | D09PJX |  |
0.232 | ||
| ENC002898 |  |
0.455 | D0I8FI |  |
0.224 | ||
| ENC002598 |  |
0.443 | D02UFG |  |
0.224 | ||
| ENC002607 |  |
0.429 | D09GYT |  |
0.224 | ||