NPs Basic Information
|
Name |
Cladosin L
|
| Molecular Formula | C13H22N2O4 | |
| IUPAC Name* |
(2S)-4-[(3R,5R)-3,5-dihydroxyhexanimidoyl]-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
|
|
| SMILES |
C[C@H](C[C@@H](CC(=N)C1=C([C@@H](NC1=O)C(C)C)O)O)O
|
|
| InChI |
InChI=1S/C13H22N2O4/c1-6(2)11-12(18)10(13(19)15-11)9(14)5-8(17)4-7(3)16/h6-8,11,14,16-18H,4-5H2,1-3H3,(H,15,19)/t7-,8+,11+/m1/s1
|
|
| InChIKey |
OTEIGXWPIHHYHP-FYBVGQRMSA-N
|
|
| Synonyms |
Cladosin L
|
|
| CAS | NA | |
| PubChem CID | 146683079 | |
| 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: | 270.32 | ALogp: | -0.2 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.461 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.102 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.986 |
| Human Intestinal Absorption (HIA): | 0.276 | 20% Bioavailability (F20%): | 0.339 |
| 30% Bioavailability (F30%): | 0.104 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.28 | Plasma Protein Binding (PPB): | 53.33% |
| Volume Distribution (VD): | 1.364 | Fu: | 34.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.176 | CYP1A2-substrate: | 0.46 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.376 |
| CYP2D6-inhibitor: | 0.073 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.243 |
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ADMET: Excretion
| Clearance (CL): | 3.327 | Half-life (T1/2): | 0.799 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.537 |
| Drug-inuced Liver Injury (DILI): | 0.846 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.286 | Maximum Recommended Daily Dose: | 0.141 |
| Skin Sensitization: | 0.504 | Carcinogencity: | 0.268 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.054 |
| Respiratory Toxicity: | 0.888 |
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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 | ||
| ENC003526 |  |
0.556 | D03KIA |  |
0.221 | ||
| ENC003734 |  |
0.556 | D08HUC |  |
0.221 | ||
| ENC002807 |  |
0.393 | D0Z1WA |  |
0.218 | ||
| ENC005387 |  |
0.393 | D0JE2E |  |
0.212 | ||
| ENC005376 |  |
0.303 | D07AHW |  |
0.212 | ||
| ENC003527 |  |
0.297 | D08GHB |  |
0.211 | ||
| ENC003249 |  |
0.296 | D02RQU |  |
0.204 | ||
| ENC005394 |  |
0.272 | D00WUF |  |
0.203 | ||
| ENC004438 |  |
0.272 | D02UFG |  |
0.203 | ||
| ENC005299 |  |
0.272 | D0I8FI |  |
0.203 | ||