NPs Basic Information
|
Name |
Pestalotiopsin C
|
| Molecular Formula | C19H30O6 | |
| IUPAC Name* |
[(1R,2R,4E,6S,7S,8R,9S,13S)-13-hydroxy-6,7-dimethoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
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|
| SMILES |
C/C/1=C\[C@@H]([C@H]([C@H]2[C@@H]3CC([C@]3([C@@H](C1)OC(=O)C)O[C@@H]2O)(C)C)OC)OC
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|
| InChI |
InChI=1S/C19H30O6/c1-10-7-13(22-5)16(23-6)15-12-9-18(3,4)19(12,25-17(15)21)14(8-10)24-11(2)20/h7,12-17,21H,8-9H2,1-6H3/b10-7+/t12-,13-,14+,15+,16+,17-,19-/m0/s1
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|
| InChIKey |
AAWDEFFPMVTDSD-NIJOSNCTSA-N
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|
| Synonyms |
Pestalotiopsin C
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|
| CAS | NA | |
| PubChem CID | 139587786 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 354.4 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.62 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00006170 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.409 |
| Human Intestinal Absorption (HIA): | 0.884 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.917 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.713 | Plasma Protein Binding (PPB): | 70.58% |
| Volume Distribution (VD): | 1.082 | Fu: | 49.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.121 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.751 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.023 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.305 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.251 |
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ADMET: Excretion
| Clearance (CL): | 7.738 | Half-life (T1/2): | 0.643 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.661 |
| Drug-inuced Liver Injury (DILI): | 0.63 | AMES Toxicity: | 0.331 |
| Rat Oral Acute Toxicity: | 0.351 | Maximum Recommended Daily Dose: | 0.159 |
| Skin Sensitization: | 0.241 | Carcinogencity: | 0.097 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.058 |
| Respiratory Toxicity: | 0.911 |
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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 | ||
| ENC005035 |  |
0.803 | D0E9KA |  |
0.252 | ||
| ENC005786 |  |
0.803 | D04SFH |  |
0.239 | ||
| ENC005784 |  |
0.573 | D09WYX |  |
0.230 | ||
| ENC005785 |  |
0.494 | D09NNA |  |
0.230 | ||
| ENC005032 |  |
0.400 | D0X7XG |  |
0.230 | ||
| ENC005783 |  |
0.394 | D03ZZK |  |
0.229 | ||
| ENC006152 |  |
0.326 | D0H2MO |  |
0.227 | ||
| ENC004899 |  |
0.326 | D0B4RU |  |
0.224 | ||
| ENC005788 |  |
0.320 | D0F1EX |  |
0.224 | ||
| ENC004129 |  |
0.313 | D0G7KJ |  |
0.221 | ||