NPs Basic Information
|
Name |
Epicyclonerodiol oxide
|
| Molecular Formula | C15H28O3 | |
| IUPAC Name* |
3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2-dimethylcyclopentan-1-ol
|
|
| SMILES |
CC1C(CCC1(C)O)C2(CCC(O2)C(C)(C)O)C
|
|
| InChI |
InChI=1S/C15H28O3/c1-10-11(6-8-14(10,4)17)15(5)9-7-12(18-15)13(2,3)16/h10-12,16-17H,6-9H2,1-5H3
|
|
| InChIKey |
CTTSYRDQSMAGNT-UHFFFAOYSA-N
|
|
| Synonyms |
Epicyclonerodiol oxide; BS-1038
|
|
| CAS | NA | |
| PubChem CID | 14336611 | |
| 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: | 256.38 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.797 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.167 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.632 | Plasma Protein Binding (PPB): | 74.77% |
| Volume Distribution (VD): | 1.27 | Fu: | 25.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.391 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.925 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.411 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.331 |
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ADMET: Excretion
| Clearance (CL): | 10.205 | Half-life (T1/2): | 0.384 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.183 |
| Drug-inuced Liver Injury (DILI): | 0.073 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.07 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.022 |
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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 | ||
| ENC002827 |  |
1.000 | D07QKN |  |
0.386 | ||
| ENC005088 |  |
0.500 | D0N6FH |  |
0.272 | ||
| ENC000860 |  |
0.476 | D0U3GL |  |
0.271 | ||
| ENC003627 |  |
0.397 | D0I2SD |  |
0.264 | ||
| ENC002222 |  |
0.385 | D0L2LS |  |
0.258 | ||
| ENC005066 |  |
0.373 | D0S3WH |  |
0.256 | ||
| ENC002051 |  |
0.373 | D0Z1XD |  |
0.256 | ||
| ENC005497 |  |
0.373 | D0Q6NZ |  |
0.256 | ||
| ENC004067 |  |
0.368 | D0Y5ZA |  |
0.253 | ||
| ENC004079 |  |
0.368 | D03XOC |  |
0.253 | ||