NPs Basic Information
|
Name |
Pestaphilone I
|
| Molecular Formula | C20H26O6 | |
| IUPAC Name* |
7,8-dihydroxy-3-[2-hydroxy-4-(3-methyloxolan-2-yl)pent-3-en-2-yl]-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CC(=CC(C)(O)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)C1OCCC1C
|
|
| InChI |
InChI=1S/C20H26O6/c1-11-5-6-25-17(11)12(2)9-19(3,23)16-8-13-7-15(21)20(4,24)18(22)14(13)10-26-16/h7-11,17-18,22-24H,5-6H2,1-4H3/b12-9+/t11-,17-,18+,19-,20+/m0/s1
|
|
| InChIKey |
UIDQJNBCYJOAHK-QGIOBFFLSA-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: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.844 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.743 | Pgp-substrate: | 0.621 |
| Human Intestinal Absorption (HIA): | 0.849 | 20% Bioavailability (F20%): | 0.937 |
| 30% Bioavailability (F30%): | 0.182 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.936 | Plasma Protein Binding (PPB): | 73.69% |
| Volume Distribution (VD): | 1.327 | Fu: | 23.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.383 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.772 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.057 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.053 |
| CYP3A4-inhibitor: | 0.252 | CYP3A4-substrate: | 0.758 |
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ADMET: Excretion
| Clearance (CL): | 1.615 | Half-life (T1/2): | 0.385 |
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ADMET: Toxicity
| hERG Blockers: | 0.109 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.722 |
| Rat Oral Acute Toxicity: | 0.833 | Maximum Recommended Daily Dose: | 0.905 |
| Skin Sensitization: | 0.682 | Carcinogencity: | 0.96 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.629 |
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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 |  |
0.586 | D0P0HT |  |
0.235 | ||
| ENC004592 |  |
0.516 | D08PIQ |  |
0.222 | ||
| ENC004591 |  |
0.479 | D07DVK |  |
0.218 | ||
| ENC004589 |  |
0.463 | D0CW1P |  |
0.218 | ||
| ENC004590 |  |
0.458 | D0IT2G |  |
0.218 | ||
| ENC004586 |  |
0.457 | D0E9KA |  |
0.216 | ||
| ENC004587 |  |
0.429 | D0W2EK |  |
0.215 | ||
| ENC004588 |  |
0.418 | D0K7LU |  |
0.214 | ||
| ENC005430 |  |
0.359 | D0CZ1Q |  |
0.212 | ||
| ENC005429 |  |
0.359 | D0I5DS |  |
0.212 | ||