NPs Basic Information
|
Name |
Epoxyjanthitrem II
|
| Molecular Formula | C14H21NO4 | |
| IUPAC Name* |
N-(9,9-dimethyl-3,7,10,12-tetraoxatetracyclo[6.4.0.02,4.04,6]dodecan-11-yl)propan-2-imine
|
|
| SMILES |
CC(C)=NC1OC2C(OC3CCC34OC24)C(C)(C)O1
|
|
| InChI |
InChI=1S/C14H21NO4/c1-7(2)15-12-17-9-10(13(3,4)19-12)16-8-5-6-14(8)11(9)18-14/h8-12H,5-6H2,1-4H3/t8?,9-,10+,11-,12+,14+/m1/s1
|
|
| InChIKey |
MWWKNULUFZPCIP-SYGUXNLPSA-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: | 267.32 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.54 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.7 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.039 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.103 |
| 30% Bioavailability (F30%): | 0.573 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.498 | Plasma Protein Binding (PPB): | 71.89% |
| Volume Distribution (VD): | 2.099 | Fu: | 35.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.025 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.464 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.193 |
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ADMET: Excretion
| Clearance (CL): | 18.08 | Half-life (T1/2): | 0.272 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.255 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.061 |
| Rat Oral Acute Toxicity: | 0.587 | Maximum Recommended Daily Dose: | 0.092 |
| Skin Sensitization: | 0.184 | Carcinogencity: | 0.939 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.038 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC005559 |  |
0.400 | D0N6FH |  |
0.239 | ||
| ENC005560 |  |
0.361 | D0Y5ZA |  |
0.237 | ||
| ENC005561 |  |
0.338 | D0S3WH |  |
0.225 | ||
| ENC002013 |  |
0.311 | D07VDZ |  |
0.217 | ||
| ENC004256 |  |
0.305 | D0D4JO |  |
0.208 | ||
| ENC003787 |  |
0.276 | D0KR9U |  |
0.190 | ||
| ENC003931 |  |
0.271 | D04SFH |  |
0.186 | ||
| ENC003930 |  |
0.271 | D02JNM |  |
0.184 | ||
| ENC001198 |  |
0.260 | D00VZZ |  |
0.182 | ||
| ENC004129 |  |
0.250 | D0B4RU |  |
0.182 | ||