NPs Basic Information
|
Name |
Phyllocladene
|
| Molecular Formula | C20H32 | |
| IUPAC Name* |
(1S,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
|
|
| SMILES |
C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)C(=C)C4)(C)C
|
|
| InChI |
InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20-/m1/s1
|
|
| InChIKey |
ONVABDHFQKWOSV-FPPGBKCQSA-N
|
|
| Synonyms |
phyllocladene; 469-86-3; 13850-19-6
|
|
| CAS | NA | |
| PubChem CID | 101289537 | |
| ChEMBL ID | CHEMBL454740 |
*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: | 272.5 | ALogp: | 6.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.471 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.817 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.155 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.948 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.249 | Plasma Protein Binding (PPB): | 91.66% |
| Volume Distribution (VD): | 1.085 | Fu: | 5.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.249 |
| CYP2C19-inhibitor: | 0.138 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.314 | CYP2C9-substrate: | 0.239 |
| CYP2D6-inhibitor: | 0.238 | CYP2D6-substrate: | 0.858 |
| CYP3A4-inhibitor: | 0.893 | CYP3A4-substrate: | 0.271 |
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ADMET: Excretion
| Clearance (CL): | 11.406 | Half-life (T1/2): | 0.046 |
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ADMET: Toxicity
| hERG Blockers: | 0.103 | Human Hepatotoxicity (H-HT): | 0.538 |
| Drug-inuced Liver Injury (DILI): | 0.454 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.267 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.566 | Carcinogencity: | 0.729 |
| Eye Corrosion: | 0.627 | Eye Irritation: | 0.532 |
| Respiratory Toxicity: | 0.895 |
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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 | ||
| ENC002608 |  |
0.629 | D0Z1XD |  |
0.300 | ||
| ENC002266 |  |
0.487 | D0U3GL |  |
0.300 | ||
| ENC001452 |  |
0.479 | D0Q6NZ |  |
0.298 | ||
| ENC000956 |  |
0.456 | D08QKJ |  |
0.292 | ||
| ENC001070 |  |
0.442 | D04DJN |  |
0.278 | ||
| ENC002556 |  |
0.440 | D06XMU |  |
0.264 | ||
| ENC002543 |  |
0.426 | D07BSQ |  |
0.263 | ||
| ENC002923 |  |
0.411 | D00VZZ |  |
0.263 | ||
| ENC002141 |  |
0.392 | D0B4RU |  |
0.263 | ||
| ENC003102 |  |
0.383 | D0SC8F |  |
0.261 | ||