NPs Basic Information
|
Name |
Pestaphilone D
|
| Molecular Formula | C20H26O6 | |
| IUPAC Name* |
7,8-dihydroxy-3-[3-(5-hydroxy-4-methylhex-2-en-2-yl)-2-methyloxiran-2-yl]-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CC(=CC(C)C(C)O)C1OC1(C)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
|
|
| InChI |
InChI=1S/C20H26O6/c1-10(12(3)21)6-11(2)18-20(5,26-18)16-8-13-7-15(22)19(4,24)17(23)14(13)9-25-16/h6-10,12,17-18,21,23-24H,1-5H3/b11-6+/t10-,12+,17-,18+,19-,20+/m1/s1
|
|
| InChIKey |
HVTKONKUUDYERK-IRQWULGPSA-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: | 362.42 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.523 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.959 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.835 | Pgp-substrate: | 0.925 |
| Human Intestinal Absorption (HIA): | 0.937 | 20% Bioavailability (F20%): | 0.953 |
| 30% Bioavailability (F30%): | 0.874 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.885 | Plasma Protein Binding (PPB): | 78.88% |
| Volume Distribution (VD): | 1.737 | Fu: | 18.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.277 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.061 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.779 |
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ADMET: Excretion
| Clearance (CL): | 2.362 | Half-life (T1/2): | 0.435 |
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ADMET: Toxicity
| hERG Blockers: | 0.137 | Human Hepatotoxicity (H-HT): | 0.861 |
| Drug-inuced Liver Injury (DILI): | 0.181 | AMES Toxicity: | 0.792 |
| Rat Oral Acute Toxicity: | 0.933 | Maximum Recommended Daily Dose: | 0.758 |
| Skin Sensitization: | 0.227 | Carcinogencity: | 0.954 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.855 |
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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 | ||
| ENC004586 |  |
0.789 | D0E9KA |  |
0.218 | ||
| ENC004590 |  |
0.759 | D0P0HT |  |
0.205 | ||
| ENC004587 |  |
0.675 | D0W2EK |  |
0.199 | ||
| ENC004591 |  |
0.602 | D02JNM |  |
0.198 | ||
| ENC004592 |  |
0.522 | D08PIQ |  |
0.193 | ||
| ENC004593 |  |
0.505 | D02QJH |  |
0.192 | ||
| ENC004594 |  |
0.463 | D04GJN |  |
0.191 | ||
| ENC005437 |  |
0.452 | D0CW1P |  |
0.190 | ||
| ENC004373 |  |
0.411 | D0F1EX |  |
0.190 | ||
| ENC004588 |  |
0.408 | D0IT2G |  |
0.190 | ||