NPs Basic Information
|
Name |
Pestaphilone C
|
| Molecular Formula | C20H28O6 | |
| IUPAC Name* |
7,8-dihydroxy-3-[3-(4-hydroxy-4-methylhex-2-en-2-yl)-2-methyloxiran-2-yl]-7-methyl-4,8-dihydro-3H-isochromen-6-one
|
|
| SMILES |
CCC(C)(O)C=C(C)C1OC1(C)C1CC2=CC(=O)C(C)(O)C(O)C2=CO1
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|
| InChI |
InChI=1S/C20H28O6/c1-6-18(3,23)9-11(2)17-20(5,26-17)15-8-12-7-14(21)19(4,24)16(22)13(12)10-25-15/h7,9-10,15-17,22-24H,6,8H2,1-5H3/b11-9+/t15?,16-,17+,18-,19-,20+/m1/s1
|
|
| InChIKey |
WKKPTUJCJDOKBA-QIIKBDPWSA-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: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.522 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.617 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.376 |
| Human Intestinal Absorption (HIA): | 0.245 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.177 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.891 | Plasma Protein Binding (PPB): | 47.58% |
| Volume Distribution (VD): | 0.977 | Fu: | 36.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.226 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.784 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.051 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.399 | CYP3A4-substrate: | 0.605 |
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ADMET: Excretion
| Clearance (CL): | 4.008 | Half-life (T1/2): | 0.686 |
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ADMET: Toxicity
| hERG Blockers: | 0.113 | Human Hepatotoxicity (H-HT): | 0.83 |
| Drug-inuced Liver Injury (DILI): | 0.142 | AMES Toxicity: | 0.908 |
| Rat Oral Acute Toxicity: | 0.672 | Maximum Recommended Daily Dose: | 0.907 |
| Skin Sensitization: | 0.718 | Carcinogencity: | 0.946 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.952 |
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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 | ||
| ENC004591 |  |
0.500 | D0E9KA |  |
0.248 | ||
| ENC004586 |  |
0.432 | D02JNM |  |
0.228 | ||
| ENC004594 |  |
0.418 | D0W2EK |  |
0.226 | ||
| ENC004589 |  |
0.408 | D04QNO |  |
0.220 | ||
| ENC004590 |  |
0.404 | D02QJH |  |
0.220 | ||
| ENC004593 |  |
0.398 | D0Y7IU |  |
0.220 | ||
| ENC004587 |  |
0.390 | D0F1EX |  |
0.220 | ||
| ENC004592 |  |
0.384 | D03ZZK |  |
0.216 | ||
| ENC002505 |  |
0.309 | D0P0HT |  |
0.216 | ||
| ENC004338 |  |
0.303 | D0Y2YP |  |
0.214 | ||