NPs Basic Information
|
Name |
Ledene oxide-(I)
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
3,7,7,10-tetramethyl-2-oxatetracyclo[7.3.0.01,3.06,8]dodecane
|
|
| SMILES |
CC1CCC23C1C4C(C4(C)C)CCC2(O3)C
|
|
| InChI |
InChI=1S/C15H24O/c1-9-5-8-15-11(9)12-10(13(12,2)3)6-7-14(15,4)16-15/h9-12H,5-8H2,1-4H3
|
|
| InChIKey |
OZNHATCGPKOFBH-UHFFFAOYSA-N
|
|
| Synonyms |
Ledene oxide-(I); Ledene oxide(II); 1,4a,7,7-Tetramethyldecahydrocyclopropa[7,8]azuleno[3a,4-b]oxirene; 1,4a,7,7-Tetramethyldecahydrocyclopropa[7,8]azuleno[3a,4-b]oxirene #
|
|
| CAS | NA | |
| PubChem CID | 534497 | |
| 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: | 220.35 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 12.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 16 | QED Weighted: | 0.553 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00003320 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.309 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.596 | Plasma Protein Binding (PPB): | 95.85% |
| Volume Distribution (VD): | 1.543 | Fu: | 3.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.175 | CYP1A2-substrate: | 0.786 |
| CYP2C19-inhibitor: | 0.185 | CYP2C19-substrate: | 0.959 |
| CYP2C9-inhibitor: | 0.409 | CYP2C9-substrate: | 0.141 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.659 |
| CYP3A4-inhibitor: | 0.253 | CYP3A4-substrate: | 0.682 |
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ADMET: Excretion
| Clearance (CL): | 19.522 | Half-life (T1/2): | 0.068 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.363 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.707 | Maximum Recommended Daily Dose: | 0.391 |
| Skin Sensitization: | 0.219 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC002222 |  |
0.475 | D0U3GL |  |
0.296 | ||
| ENC002256 |  |
0.426 | D0N6FH |  |
0.282 | ||
| ENC001192 |  |
0.397 | D0S3WH |  |
0.282 | ||
| ENC003089 |  |
0.385 | D0Y5ZA |  |
0.277 | ||
| ENC003103 |  |
0.381 | D03XOC |  |
0.276 | ||
| ENC003088 |  |
0.381 | D0I2SD |  |
0.273 | ||
| ENC001810 |  |
0.375 | D0A2AJ |  |
0.270 | ||
| ENC003049 |  |
0.375 | D0V8HA |  |
0.267 | ||
| ENC003084 |  |
0.371 | D0Z1XD |  |
0.265 | ||
| ENC001321 |  |
0.371 | D0Q6NZ |  |
0.264 | ||