NPs Basic Information
|
Name |
Pestaphilone F
|
| Molecular Formula | C20H26O7 | |
| IUPAC Name* |
3-[3-(1,4-dihydroxy-4-methylhex-2-en-2-yl)-2-methyloxiran-2-yl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CCC(C)(O)C=C(CO)C1OC1(C)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
|
|
| InChI |
InChI=1S/C20H26O7/c1-5-18(2,24)8-12(9-21)17-20(4,27-17)15-7-11-6-14(22)19(3,25)16(23)13(11)10-26-15/h6-8,10,16-17,21,23-25H,5,9H2,1-4H3/b12-8+/t16-,17+,18-,19-,20+/m1/s1
|
|
| InChIKey |
WXKYAARKPBFTDJ-YAGIYTFASA-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: | 378.42 | ALogp: | 0.6 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.417 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.855 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.715 | Pgp-substrate: | 0.365 |
| Human Intestinal Absorption (HIA): | 0.88 | 20% Bioavailability (F20%): | 0.485 |
| 30% Bioavailability (F30%): | 0.279 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.73 | Plasma Protein Binding (PPB): | 57.57% |
| Volume Distribution (VD): | 0.754 | Fu: | 29.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.465 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.758 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.036 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.046 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.74 |
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ADMET: Excretion
| Clearance (CL): | 1.861 | Half-life (T1/2): | 0.785 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.714 |
| Drug-inuced Liver Injury (DILI): | 0.873 | AMES Toxicity: | 0.917 |
| Rat Oral Acute Toxicity: | 0.977 | Maximum Recommended Daily Dose: | 0.896 |
| Skin Sensitization: | 0.625 | Carcinogencity: | 0.953 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.84 |
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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 | ||
| ENC004587 |  |
0.753 | D04QNO |  |
0.225 | ||
| ENC004590 |  |
0.651 | D0Y7IU |  |
0.225 | ||
| ENC004586 |  |
0.635 | D02JNM |  |
0.222 | ||
| ENC004589 |  |
0.602 | D08PIQ |  |
0.218 | ||
| ENC004593 |  |
0.505 | D02QJH |  |
0.215 | ||
| ENC004588 |  |
0.500 | D07DVK |  |
0.215 | ||
| ENC004592 |  |
0.489 | D0IT2G |  |
0.215 | ||
| ENC004594 |  |
0.479 | D03BLF |  |
0.215 | ||
| ENC002773 |  |
0.376 | D0F1EX |  |
0.215 | ||
| ENC004373 |  |
0.368 | D0CW1P |  |
0.215 | ||