NPs Basic Information
|
Name |
Prehelminthosporolactone
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
(1R,3R,7S,8S,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
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|
| SMILES |
CC(C)[C@H]1CC[C@@]2([C@@H]3[C@H]1[C@H](C2=C)C(=O)OC3)C
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|
| InChI |
InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3/t10-,11+,12+,13+,15+/m1/s1
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|
| InChIKey |
YRJUYCPYOZTNDX-MCZMQQNQSA-N
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|
| Synonyms |
Prehelminthosporolactone; 118101-72-7; (1R,3R,7S,8S,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
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|
| CAS | NA | |
| PubChem CID | 14165716 | |
| 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: | 234.33 | ALogp: | 3.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.509 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.608 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.915 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.947 |
| 30% Bioavailability (F30%): | 0.887 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 96.56% |
| Volume Distribution (VD): | 0.775 | Fu: | 4.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.927 | CYP1A2-substrate: | 0.796 |
| CYP2C19-inhibitor: | 0.645 | CYP2C19-substrate: | 0.899 |
| CYP2C9-inhibitor: | 0.661 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.226 | CYP2D6-substrate: | 0.1 |
| CYP3A4-inhibitor: | 0.671 | CYP3A4-substrate: | 0.66 |
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ADMET: Excretion
| Clearance (CL): | 10.878 | Half-life (T1/2): | 0.318 |
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ADMET: Toxicity
| hERG Blockers: | 0.102 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.484 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.404 | Maximum Recommended Daily Dose: | 0.183 |
| Skin Sensitization: | 0.805 | Carcinogencity: | 0.36 |
| Eye Corrosion: | 0.932 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC004835 |  |
1.000 | D04CSZ |  |
0.271 | ||
| ENC001293 |  |
0.607 | D0A2AJ |  |
0.247 | ||
| ENC001878 |  |
0.586 | D0D2VS |  |
0.244 | ||
| ENC005456 |  |
0.557 | D0S3WH |  |
0.244 | ||
| ENC000976 |  |
0.463 | D04VIS |  |
0.239 | ||
| ENC002553 |  |
0.450 | D0K0EK |  |
0.235 | ||
| ENC003488 |  |
0.444 | D0K7LU |  |
0.234 | ||
| ENC000535 |  |
0.403 | D0U3GL |  |
0.230 | ||
| ENC001140 |  |
0.381 | D0H1QY |  |
0.230 | ||
| ENC003050 |  |
0.379 | D0G8BV |  |
0.222 | ||