NPs Basic Information
|
Name |
Tricyclo[20.8.0.0(7,16)]triacontane, 1(22),7(16)-diepoxy-
|
| Molecular Formula | C30H52O2 | |
| IUPAC Name* |
31,32-dioxapentacyclo[20.8.1.17,16.01,22.07,16]dotriacontane
|
|
| SMILES |
C1CCCCC23CCCCCC45CCCCCCCCC4(O5)CCCCCC2(O3)CCC1
|
|
| InChI |
InChI=1S/C30H52O2/c1-2-6-12-20-28-24-16-10-18-26-30-22-14-8-4-3-7-13-21-29(30,32-30)25-17-9-15-23-27(28,31-28)19-11-5-1/h1-26H2
|
|
| InChIKey |
XVGPDAFFXRGERF-UHFFFAOYSA-N
|
|
| Synonyms |
Tricyclo[20.8.0.0(7,16)]triacontane, 1(22),7(16)-diepoxy-; DTXSID601016373; 1207182-50-0
|
|
| CAS | 1207182-50-0 | |
| PubChem CID | 543764 | |
| 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: | 444.7 | ALogp: | 9.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 25.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 32 | QED Weighted: | 0.304 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.057 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.417 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 97.51% |
| Volume Distribution (VD): | 1.396 | Fu: | 1.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.471 |
| CYP2C19-inhibitor: | 0.197 | CYP2C19-substrate: | 0.927 |
| CYP2C9-inhibitor: | 0.058 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.45 | CYP2D6-substrate: | 0.206 |
| CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.446 |
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ADMET: Excretion
| Clearance (CL): | 11.133 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0.945 | Human Hepatotoxicity (H-HT): | 0.228 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.197 | Maximum Recommended Daily Dose: | 0.464 |
| Skin Sensitization: | 0.972 | Carcinogencity: | 0.103 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.5 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC001147 |  |
0.448 | D0U3CR |  |
0.200 | ||
| ENC001146 |  |
0.444 | D00SBN |  |
0.182 | ||
| ENC000893 |  |
0.364 | D07XJM |  |
0.169 | ||
| ENC000324 |  |
0.347 | D0Z8HG |  |
0.155 | ||
| ENC001017 |  |
0.339 | D0AA0L |  |
0.153 | ||
| ENC000840 |  |
0.336 | D08VSI |  |
0.147 | ||
| ENC000323 |  |
0.313 | D0KD4X |  |
0.147 | ||
| ENC000251 |  |
0.188 | D0S5NG |  |
0.144 | ||
| ENC002169 |  |
0.185 | D0X9RG |  |
0.138 | ||
| ENC000942 |  |
0.183 | D0L5RW |  |
0.133 | ||