NPs Basic Information
|
Name |
Pestalotheol K
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
(1S,3R,4R,7S,9R)-5-(4-hydroxy-3-methylbut-2-enylidene)-9-(2-hydroxypropan-2-yl)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol
|
|
| SMILES |
CC(=CC=C1C[C@H]2[C@@]3(C[C@@H](O2)C(C)(C)O)[C@@H]([C@@H]1O)O3)CO
|
|
| InChI |
InChI=1S/C16H24O5/c1-9(8-17)4-5-10-6-11-16(14(21-16)13(10)18)7-12(20-11)15(2,3)19/h4-5,11-14,17-19H,6-8H2,1-3H3/t11-,12+,13+,14+,16-/m0/s1
|
|
| InChIKey |
WXOMLBGMAYEDQZ-YTBGYOSVSA-N
|
|
| Synonyms |
Pestalotheol K
|
|
| CAS | NA | |
| PubChem CID | 156581915 | |
| 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: | 296.36 | ALogp: | -0.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.781 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.689 |
| Human Intestinal Absorption (HIA): | 0.154 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.321 | Plasma Protein Binding (PPB): | 31.42% |
| Volume Distribution (VD): | 1.287 | Fu: | 60.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.71 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.26 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.259 |
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ADMET: Excretion
| Clearance (CL): | 2.083 | Half-life (T1/2): | 0.88 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.613 |
| Drug-inuced Liver Injury (DILI): | 0.123 | AMES Toxicity: | 0.308 |
| Rat Oral Acute Toxicity: | 0.872 | Maximum Recommended Daily Dose: | 0.918 |
| Skin Sensitization: | 0.891 | Carcinogencity: | 0.476 |
| Eye Corrosion: | 0.133 | Eye Irritation: | 0.795 |
| Respiratory Toxicity: | 0.979 |
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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 | ||
| ENC004975 |  |
0.586 | D05BTM |  |
0.219 | ||
| ENC004437 |  |
0.418 | D0T2PL |  |
0.219 | ||
| ENC004336 |  |
0.418 | D0N1TP |  |
0.209 | ||
| ENC004332 |  |
0.383 | D02ZGI |  |
0.209 | ||
| ENC004328 |  |
0.383 | D02VPX |  |
0.202 | ||
| ENC004337 |  |
0.379 | D0Y7IU |  |
0.202 | ||
| ENC005561 |  |
0.357 | D04QNO |  |
0.202 | ||
| ENC004338 |  |
0.345 | D02JNM |  |
0.198 | ||
| ENC002505 |  |
0.337 | D0Y2YP |  |
0.195 | ||
| ENC004334 |  |
0.333 | D02QJH |  |
0.192 | ||