NPs Basic Information
|
Name |
prehelminthosporol lactone
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
|
|
| SMILES |
C=C1C2C(=O)OCC3C2C(C(C)C)CCC13C
|
|
| 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
|
|
| InChIKey |
YRJUYCPYOZTNDX-UXBXGOFWSA-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: | 234.34 | ALogp: | 3.0 |
| 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: | -4.584 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.389 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.112 |
| 30% Bioavailability (F30%): | 0.85 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.081 | Plasma Protein Binding (PPB): | 96.49% |
| Volume Distribution (VD): | 0.832 | Fu: | 3.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.394 | CYP1A2-substrate: | 0.803 |
| CYP2C19-inhibitor: | 0.548 | CYP2C19-substrate: | 0.938 |
| CYP2C9-inhibitor: | 0.551 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.293 |
| CYP3A4-inhibitor: | 0.57 | CYP3A4-substrate: | 0.73 |
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ADMET: Excretion
| Clearance (CL): | 18.385 | Half-life (T1/2): | 0.098 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.271 |
| Drug-inuced Liver Injury (DILI): | 0.246 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.743 |
| Skin Sensitization: | 0.338 | Carcinogencity: | 0.217 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.101 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC002277 |  |
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 | ||
| ENC005928 |  |
0.379 | D0G8BV |  |
0.222 | ||