NPs Basic Information
|
Name |
13-dehydroxycyclotryprostatin C
|
| Molecular Formula | C21H23N3O3 | |
| IUPAC Name* |
(1R,12S,15S)-1-hydroxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
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|
| SMILES |
CC(=C[C@H]1C2=C(C[C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)C5=CC=CC=C5N2)C
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|
| InChI |
InChI=1S/C21H23N3O3/c1-12(2)10-17-18-14(13-6-3-4-7-15(13)22-18)11-21(27)20(26)23-9-5-8-16(23)19(25)24(17)21/h3-4,6-7,10,16-17,22,27H,5,8-9,11H2,1-2H3/t16-,17-,21+/m0/s1
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| InChIKey |
YFEPEUHYAAENPV-XGHQBKJUSA-N
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|
| Synonyms |
13-dehydroxycyclotryprostatin C
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|
| CAS | NA | |
| PubChem CID | 163184267 | |
| 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: | 365.4 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.763 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.788 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.555 | Pgp-substrate: | 0.573 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.898 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.854 | Plasma Protein Binding (PPB): | 89.04% |
| Volume Distribution (VD): | 0.836 | Fu: | 8.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.163 |
| CYP2C19-inhibitor: | 0.808 | CYP2C19-substrate: | 0.848 |
| CYP2C9-inhibitor: | 0.887 | CYP2C9-substrate: | 0.874 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.123 |
| CYP3A4-inhibitor: | 0.792 | CYP3A4-substrate: | 0.94 |
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ADMET: Excretion
| Clearance (CL): | 6.758 | Half-life (T1/2): | 0.454 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.847 |
| Drug-inuced Liver Injury (DILI): | 0.989 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.895 | Maximum Recommended Daily Dose: | 0.814 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.626 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC002042 |  |
0.730 | D0U7GP |  |
0.348 | ||
| ENC002064 |  |
0.730 | D01JGV |  |
0.348 | ||
| ENC003264 |  |
0.559 | D0H4JM |  |
0.348 | ||
| ENC001958 |  |
0.559 | D05MQK |  |
0.345 | ||
| ENC003265 |  |
0.543 | D01TSI |  |
0.309 | ||
| ENC002274 |  |
0.520 | D06YFA |  |
0.309 | ||
| ENC001060 |  |
0.520 | D08VRO |  |
0.303 | ||
| ENC004694 |  |
0.488 | D0V3ZA |  |
0.301 | ||
| ENC002980 |  |
0.488 | D09NNH |  |
0.291 | ||
| ENC004695 |  |
0.488 | D02IQY |  |
0.283 | ||