NPs Basic Information
|
Name |
Pestaphilone B
|
| Molecular Formula | C20H26O6 | |
| IUPAC Name* |
7,8-dihydroxy-3-[3-(1-hydroxy-4-methylhex-2-en-2-yl)-2-methyloxiran-2-yl]-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CCC(C)C=C(CO)C1OC1(C)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
|
|
| InChI |
InChI=1S/C20H26O6/c1-5-11(2)6-13(9-21)18-20(4,26-18)16-8-12-7-15(22)19(3,24)17(23)14(12)10-25-16/h6-8,10-11,17-18,21,23-24H,5,9H2,1-4H3/b13-6+/t11-,17+,18-,19+,20-/m0/s1
|
|
| InChIKey |
QTOYJDGEUSWFDY-ZPBSWERYSA-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: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.511 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.744 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.741 | Pgp-substrate: | 0.143 |
| Human Intestinal Absorption (HIA): | 0.829 | 20% Bioavailability (F20%): | 0.474 |
| 30% Bioavailability (F30%): | 0.231 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 75.11% |
| Volume Distribution (VD): | 1.426 | Fu: | 25.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.17 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.815 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.035 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.15 | CYP3A4-substrate: | 0.673 |
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ADMET: Excretion
| Clearance (CL): | 1.906 | Half-life (T1/2): | 0.676 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.552 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.897 |
| Rat Oral Acute Toxicity: | 0.943 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.541 | Carcinogencity: | 0.945 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.936 |
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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 | ||
| ENC004586 |  |
0.803 | D0Y7IU |  |
0.228 | ||
| ENC004591 |  |
0.753 | D04QNO |  |
0.228 | ||
| ENC004590 |  |
0.750 | D02JNM |  |
0.226 | ||
| ENC004589 |  |
0.675 | D08PIQ |  |
0.222 | ||
| ENC004592 |  |
0.551 | D02QJH |  |
0.219 | ||
| ENC004593 |  |
0.484 | D07DVK |  |
0.218 | ||
| ENC002773 |  |
0.432 | D0CW1P |  |
0.218 | ||
| ENC004594 |  |
0.429 | D0F1EX |  |
0.218 | ||
| ENC004373 |  |
0.422 | D0IT2G |  |
0.218 | ||
| ENC001876 |  |
0.411 | D03IKT |  |
0.218 | ||