NPs Basic Information
|
Name |
Cyclotryprostatin C
|
| Molecular Formula | C21H23N3O4 | |
| IUPAC Name* |
(1R,2S,12S,15S)-1,2-dihydroxy-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
|
|
| SMILES |
CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=CC=CC=C5N2)C
|
|
| InChI |
InChI=1S/C21H23N3O4/c1-11(2)10-15-17-16(12-6-3-4-7-13(12)22-17)18(25)21(28)20(27)23-9-5-8-14(23)19(26)24(15)21/h3-4,6-7,10,14-15,18,22,25,28H,5,8-9H2,1-2H3/t14-,15-,18-,21+/m0/s1
|
|
| InChIKey |
CSRLIYIWILNEDP-YAUSHBINSA-N
|
|
| Synonyms |
Cyclotryprostatin C
|
|
| CAS | NA | |
| PubChem CID | 10786082 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 381.4 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.661 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.027 | MDCK Permeability: | 0.00000711 |
| Pgp-inhibitor: | 0.289 | Pgp-substrate: | 0.811 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.76 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.574 | Plasma Protein Binding (PPB): | 84.83% |
| Volume Distribution (VD): | 1.024 | Fu: | 10.49% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.091 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.815 |
| CYP2C9-inhibitor: | 0.464 | CYP2C9-substrate: | 0.775 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.318 | CYP3A4-substrate: | 0.93 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.911 | Half-life (T1/2): | 0.419 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.905 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.856 | Maximum Recommended Daily Dose: | 0.975 |
| Skin Sensitization: | 0.297 | Carcinogencity: | 0.56 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.985 |
——————————————————————————————————————————
*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 | ||
| ENC003264 |  |
0.769 | D0H4JM |  |
0.330 | ||
| ENC001958 |  |
0.769 | D01JGV |  |
0.319 | ||
| ENC004458 |  |
0.730 | D0U7GP |  |
0.319 | ||
| ENC002042 |  |
0.714 | D05MQK |  |
0.317 | ||
| ENC003265 |  |
0.640 | D01TSI |  |
0.305 | ||
| ENC003013 |  |
0.552 | D0V3ZA |  |
0.297 | ||
| ENC000837 |  |
0.540 | D06YFA |  |
0.296 | ||
| ENC005479 |  |
0.495 | D08VRO |  |
0.288 | ||
| ENC002980 |  |
0.477 | D09NNH |  |
0.288 | ||
| ENC004695 |  |
0.477 | D0SP3D |  |
0.287 | ||