NPs Basic Information
|
Name |
cytosporone C
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
1-heptyl-6,8-dihydroxy-1,4-dihydroisochromen-3-one
|
|
| SMILES |
CCCCCCCC1C2=C(CC(=O)O1)C=C(C=C2O)O
|
|
| InChI |
InChI=1S/C16H22O4/c1-2-3-4-5-6-7-14-16-11(9-15(19)20-14)8-12(17)10-13(16)18/h8,10,14,17-18H,2-7,9H2,1H3
|
|
| InChIKey |
UBUGNGHURFYFHC-UHFFFAOYSA-N
|
|
| Synonyms |
cytosporone C; CHEMBL592967; HY-N10289; CS-0373568
|
|
| CAS | NA | |
| PubChem CID | 10778975 | |
| ChEMBL ID | CHEMBL592967 |
*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: | 278.34 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.727 | MDCK Permeability: | 0.00003110 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.234 | Plasma Protein Binding (PPB): | 95.08% |
| Volume Distribution (VD): | 0.674 | Fu: | 7.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.792 | CYP1A2-substrate: | 0.698 |
| CYP2C19-inhibitor: | 0.928 | CYP2C19-substrate: | 0.288 |
| CYP2C9-inhibitor: | 0.834 | CYP2C9-substrate: | 0.978 |
| CYP2D6-inhibitor: | 0.411 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.704 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 11.333 | Half-life (T1/2): | 0.872 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.185 |
| Drug-inuced Liver Injury (DILI): | 0.447 | AMES Toxicity: | 0.314 |
| Rat Oral Acute Toxicity: | 0.604 | Maximum Recommended Daily Dose: | 0.658 |
| Skin Sensitization: | 0.899 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.878 |
| Respiratory Toxicity: | 0.343 |
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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 | ||
| ENC005187 |  |
0.754 | D0L7AS |  |
0.340 | ||
| ENC002053 |  |
0.727 | D0O1UZ |  |
0.322 | ||
| ENC002006 |  |
0.563 | D0P1FO |  |
0.304 | ||
| ENC004179 |  |
0.514 | D0XN8C |  |
0.264 | ||
| ENC002935 |  |
0.442 | D04VKS |  |
0.264 | ||
| ENC002047 |  |
0.430 | D0I4DQ |  |
0.263 | ||
| ENC004665 |  |
0.430 | D07MGA |  |
0.258 | ||
| ENC005793 |  |
0.430 | D03ZJE |  |
0.250 | ||
| ENC004818 |  |
0.410 | D00CTS |  |
0.250 | ||
| ENC002055 |  |
0.400 | D07UHS |  |
0.242 | ||