NPs Basic Information
|
Name |
Pestaphilone H
|
| Molecular Formula | C20H28O6 | |
| IUPAC Name* |
3-(2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl)-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CCC(C)C(O)C(C)=CC(C)(O)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
|
|
| InChI |
InChI=1S/C20H28O6/c1-6-11(2)17(22)12(3)9-19(4,24)16-8-13-7-15(21)20(5,25)18(23)14(13)10-26-16/h7-11,17-18,22-25H,6H2,1-5H3/b12-9+/t11-,17+,18+,19-,20+/m0/s1
|
|
| InChIKey |
ZWYJJUUOFQOZPE-BGKZBMHVSA-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: | 364.44 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.556 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.844 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.122 | Pgp-substrate: | 0.919 |
| Human Intestinal Absorption (HIA): | 0.919 | 20% Bioavailability (F20%): | 0.567 |
| 30% Bioavailability (F30%): | 0.11 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 76.74% |
| Volume Distribution (VD): | 1.419 | Fu: | 18.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.235 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.747 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.211 | CYP3A4-substrate: | 0.705 |
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ADMET: Excretion
| Clearance (CL): | 1.499 | Half-life (T1/2): | 0.567 |
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ADMET: Toxicity
| hERG Blockers: | 0.085 | Human Hepatotoxicity (H-HT): | 0.829 |
| Drug-inuced Liver Injury (DILI): | 0.09 | AMES Toxicity: | 0.443 |
| Rat Oral Acute Toxicity: | 0.892 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.378 | Carcinogencity: | 0.954 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.766 |
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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 | ||
| ENC004592 |  |
0.722 | D08HUC |  |
0.202 | ||
| ENC004594 |  |
0.586 | D0Z1WA |  |
0.202 | ||
| ENC004373 |  |
0.537 | D0E9KA |  |
0.200 | ||
| ENC004586 |  |
0.517 | D06REO |  |
0.187 | ||
| ENC004589 |  |
0.505 | D0L7AS |  |
0.183 | ||
| ENC004591 |  |
0.505 | D0M8RC |  |
0.183 | ||
| ENC004587 |  |
0.484 | D02ZGI |  |
0.181 | ||
| ENC004590 |  |
0.468 | D0K4MH |  |
0.181 | ||
| ENC002773 |  |
0.425 | D0L5FY |  |
0.178 | ||
| ENC004588 |  |
0.398 | D02ZJI |  |
0.177 | ||