NPs Basic Information
|
Name |
Pestaloporinate D
|
| Molecular Formula | C18H26O5 | |
| IUPAC Name* |
(10-methoxy-5,5,12-trimethyl-7,13-dioxapentacyclo[10.2.1.02,8.04,8.06,11]pentadecan-3-yl)acetate
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|
| SMILES |
COC1C2OC3(C)CC(OC(C)=O)C45OC(C2C4CC5(C)C)C13
|
|
| InChI |
InChI=1S/C18H26O5/c1-8(19)21-10-7-17(4)12-13-11(14(22-17)15(12)20-5)9-6-16(2,3)18(9,10)23-13/h9-15H,6-7H2,1-5H3/t9-,10+,11-,12+,13+,14-,15-,17+,18-/m1/s1
|
|
| InChIKey |
GVKABRCDEFJMDR-GKDYPSFNSA-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: | 322.4 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 23 | QED Weighted: | 0.731 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.897 | MDCK Permeability: | 0.00003940 |
| Pgp-inhibitor: | 0.72 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.282 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.618 | Plasma Protein Binding (PPB): | 35.22% |
| Volume Distribution (VD): | 1.801 | Fu: | 60.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.181 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.909 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.048 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.59 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.356 |
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ADMET: Excretion
| Clearance (CL): | 14.914 | Half-life (T1/2): | 0.073 |
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ADMET: Toxicity
| hERG Blockers: | 0.206 | Human Hepatotoxicity (H-HT): | 0.405 |
| Drug-inuced Liver Injury (DILI): | 0.272 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.941 | Maximum Recommended Daily Dose: | 0.692 |
| Skin Sensitization: | 0.076 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC003759 |  |
0.494 | D0X7XG |  |
0.227 | ||
| ENC005784 |  |
0.488 | D03ZZK |  |
0.227 | ||
| ENC005035 |  |
0.478 | D0Y2YP |  |
0.225 | ||
| ENC005786 |  |
0.478 | D02JNM |  |
0.218 | ||
| ENC005788 |  |
0.348 | D09NNA |  |
0.216 | ||
| ENC004129 |  |
0.329 | D0H2MO |  |
0.215 | ||
| ENC004900 |  |
0.319 | D0Q4SD |  |
0.215 | ||
| ENC006152 |  |
0.312 | D0D2TN |  |
0.214 | ||
| ENC005787 |  |
0.301 | D04SFH |  |
0.213 | ||
| ENC002662 |  |
0.299 | D0FG6M |  |
0.213 | ||