NPs Basic Information
|
Name |
Pestaphilone A
|
| Molecular Formula | C20H26O5 | |
| IUPAC Name* |
7,8-dihydroxy-7-methyl-3-[2-methyl-3-(4-methylhex-2-en-2-yl)oxiran-2-yl]-8H-isochromen-6-one
|
|
| SMILES |
CCC(C)C=C(C)C1OC1(C)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
|
|
| InChI |
InChI=1S/C20H26O5/c1-6-11(2)7-12(3)18-20(5,25-18)16-9-13-8-15(21)19(4,23)17(22)14(13)10-24-16/h7-11,17-18,22-23H,6H2,1-5H3/b12-7+/t11-,17+,18-,19+,20-/m0/s1
|
|
| InChIKey |
ZQTURBGVAOEQNN-KMXNCDSESA-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: | 346.42 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.603 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.426 |
| Human Intestinal Absorption (HIA): | 0.767 | 20% Bioavailability (F20%): | 0.974 |
| 30% Bioavailability (F30%): | 0.312 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 86.07% |
| Volume Distribution (VD): | 2.05 | Fu: | 11.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.324 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.849 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.305 | CYP3A4-substrate: | 0.754 |
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ADMET: Excretion
| Clearance (CL): | 3.082 | Half-life (T1/2): | 0.217 |
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ADMET: Toxicity
| hERG Blockers: | 0.298 | Human Hepatotoxicity (H-HT): | 0.824 |
| Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.695 |
| Rat Oral Acute Toxicity: | 0.875 | Maximum Recommended Daily Dose: | 0.832 |
| Skin Sensitization: | 0.274 | Carcinogencity: | 0.951 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.935 |
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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 | ||
| ENC004590 |  |
0.827 | D0E9KA |  |
0.221 | ||
| ENC004587 |  |
0.803 | D02JNM |  |
0.211 | ||
| ENC004589 |  |
0.789 | D0P0HT |  |
0.209 | ||
| ENC004591 |  |
0.635 | D0D2TN |  |
0.207 | ||
| ENC004592 |  |
0.588 | D0Y7IU |  |
0.205 | ||
| ENC004593 |  |
0.517 | D02QJH |  |
0.205 | ||
| ENC004594 |  |
0.457 | D04QNO |  |
0.205 | ||
| ENC001876 |  |
0.440 | D03ZZK |  |
0.201 | ||
| ENC004373 |  |
0.437 | D0W2EK |  |
0.201 | ||
| ENC004588 |  |
0.432 | D0I5DS |  |
0.197 | ||