NPs Basic Information
|
Name |
Pestaphilone G
|
| Molecular Formula | C20H28O6 | |
| IUPAC Name* |
3-(2,3-dihydroxy-4,6-dimethyloct-4-en-2-yl)-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CCC(C)C=C(C)C(O)C(C)(O)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
|
|
| InChI |
InChI=1S/C20H28O6/c1-6-11(2)7-12(3)17(22)20(5,25)16-9-13-8-15(21)19(4,24)18(23)14(13)10-26-16/h7-11,17-18,22-25H,6H2,1-5H3/b12-7+/t11-,17+,18+,19+,20+/m0/s1
|
|
| InChIKey |
POYHFTSKSGRZEJ-AKETYDQOSA-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: | -4.848 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.454 | Pgp-substrate: | 0.928 |
| Human Intestinal Absorption (HIA): | 0.943 | 20% Bioavailability (F20%): | 0.852 |
| 30% Bioavailability (F30%): | 0.255 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.841 | Plasma Protein Binding (PPB): | 83.47% |
| Volume Distribution (VD): | 1.566 | Fu: | 13.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.13 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.804 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.079 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.524 |
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ADMET: Excretion
| Clearance (CL): | 1.653 | Half-life (T1/2): | 0.459 |
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ADMET: Toxicity
| hERG Blockers: | 0.182 | Human Hepatotoxicity (H-HT): | 0.808 |
| Drug-inuced Liver Injury (DILI): | 0.078 | AMES Toxicity: | 0.794 |
| Rat Oral Acute Toxicity: | 0.901 | Maximum Recommended Daily Dose: | 0.876 |
| Skin Sensitization: | 0.277 | Carcinogencity: | 0.943 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.831 |
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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 | ||
| ENC004593 |  |
0.722 | D08HUC |  |
0.202 | ||
| ENC004586 |  |
0.588 | D0Z1WA |  |
0.202 | ||
| ENC004587 |  |
0.551 | D0E9KA |  |
0.200 | ||
| ENC004589 |  |
0.522 | D06REO |  |
0.187 | ||
| ENC004594 |  |
0.516 | D0L7AS |  |
0.183 | ||
| ENC004590 |  |
0.500 | D0M8RC |  |
0.183 | ||
| ENC004591 |  |
0.489 | D02ZGI |  |
0.181 | ||
| ENC004373 |  |
0.465 | D0L5FY |  |
0.178 | ||
| ENC001876 |  |
0.435 | D02ZJI |  |
0.177 | ||
| ENC002773 |  |
0.425 | D0K5CB |  |
0.177 | ||