NPs Basic Information
|
Name |
Cladosin C
|
| Molecular Formula | C13H18N2O3 | |
| IUPAC Name* |
4-hydroxy-3-[(E)-5-hydroxyhex-2-enimidoyl]-5-propan-2-ylidenepyrrol-2-one
|
|
| SMILES |
CC(C/C=C/C(=N)C1=C(C(=C(C)C)NC1=O)O)O
|
|
| InChI |
InChI=1S/C13H18N2O3/c1-7(2)11-12(17)10(13(18)15-11)9(14)6-4-5-8(3)16/h4,6,8,14,16-17H,5H2,1-3H3,(H,15,18)/b6-4+,14-9?
|
|
| InChIKey |
NRYAZWLSPQPXOQ-DZGNXPIOSA-N
|
|
| Synonyms |
Cladosin C; CHEMBL4752198
|
|
| CAS | NA | |
| PubChem CID | 136845977 | |
| ChEMBL ID | CHEMBL4752198 |
*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: | 250.29 | ALogp: | 0.9 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.846 | MDCK Permeability: | 0.00000899 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.073 | 20% Bioavailability (F20%): | 0.675 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.307 | Plasma Protein Binding (PPB): | 88.41% |
| Volume Distribution (VD): | 0.886 | Fu: | 11.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.221 | CYP1A2-substrate: | 0.536 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.522 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.279 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.144 |
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ADMET: Excretion
| Clearance (CL): | 2.5 | Half-life (T1/2): | 0.819 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.707 |
| Drug-inuced Liver Injury (DILI): | 0.859 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.111 | Maximum Recommended Daily Dose: | 0.568 |
| Skin Sensitization: | 0.778 | Carcinogencity: | 0.199 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.35 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC003734 |  |
0.574 | D0H6VY |  |
0.203 | ||
| ENC003526 |  |
0.574 | D0Z1WA |  |
0.195 | ||
| ENC005514 |  |
0.357 | D0S8LV |  |
0.185 | ||
| ENC005515 |  |
0.357 | D07AHW |  |
0.182 | ||
| ENC004092 |  |
0.297 | D05TMQ |  |
0.178 | ||
| ENC005387 |  |
0.277 | D0A4JK |  |
0.178 | ||
| ENC002807 |  |
0.277 | D03LGG |  |
0.174 | ||
| ENC005286 |  |
0.263 | D0U5CE |  |
0.174 | ||
| ENC003327 |  |
0.259 | D0R6BR |  |
0.171 | ||
| ENC003884 |  |
0.257 | D00MYT |  |
0.171 | ||