NPs Basic Information
|
Name |
Cladosin B
|
| Molecular Formula | C13H20N2O4 | |
| IUPAC Name* |
3-(3,5-dihydroxyhexanimidoyl)-4-hydroxy-5-propan-2-ylidenepyrrol-2-one
|
|
| SMILES |
CC(CC(CC(=N)C1=C(C(=C(C)C)NC1=O)O)O)O
|
|
| InChI |
InChI=1S/C13H20N2O4/c1-6(2)11-12(18)10(13(19)15-11)9(14)5-8(17)4-7(3)16/h7-8,14,16-18H,4-5H2,1-3H3,(H,15,19)
|
|
| InChIKey |
VNRXNRZJIHCXSW-UHFFFAOYSA-N
|
|
| Synonyms |
Cladosin B
|
|
| CAS | NA | |
| PubChem CID | 136845976 | |
| 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: | 268.31 | ALogp: | -0.1 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.482 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.922 | MDCK Permeability: | 0.00000383 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.907 |
| Human Intestinal Absorption (HIA): | 0.134 | 20% Bioavailability (F20%): | 0.92 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.414 | Plasma Protein Binding (PPB): | 54.81% |
| Volume Distribution (VD): | 1.287 | Fu: | 30.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.37 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.604 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.233 |
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ADMET: Excretion
| Clearance (CL): | 2.635 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.319 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.413 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.145 |
| Respiratory Toxicity: | 0.956 |
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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 | ||
 |
D0Z1WA |  |
0.205 | ||||
|
D0L5FY |  |
0.202 | ||||
|
D0JE2E |  |
0.202 | ||||
|
D03KIA |  |
0.200 | ||||
|
D08GHB |  |
0.200 | ||||
|
D06REO |  |
0.200 | ||||
|
D07AHW |  |
0.194 | ||||
|
D02RQU |  |
0.193 | ||||
|
D08HUC |  |
0.190 | ||||
|
D0A4JK |  |
0.189 | ||||