NPs Basic Information
|
Name |
Cladosporol F
|
| Molecular Formula | C21H20O5 | |
| IUPAC Name* |
(4S)-5-hydroxy-8-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-4-methoxy-3,4-dihydro-2H-naphthalen-1-one
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|
| SMILES |
CO[C@H]1CCC(=O)C2=C(C=CC(=C12)O)[C@@H]3CCC(=O)C4=C3C=CC=C4O
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|
| InChI |
InChI=1S/C21H20O5/c1-26-18-10-9-16(24)20-13(6-8-17(25)21(18)20)11-5-7-15(23)19-12(11)3-2-4-14(19)22/h2-4,6,8,11,18,22,25H,5,7,9-10H2,1H3/t11-,18+/m1/s1
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|
| InChIKey |
PGAIASPBYDNKOC-ZMZPIMSZSA-N
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|
| Synonyms |
Cladosporol F; CHEMBL4575378
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|
| CAS | NA | |
| PubChem CID | 139591403 | |
| ChEMBL ID | CHEMBL4575378 |
*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: | 352.4 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.829 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.849 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.254 | Pgp-substrate: | 0.049 |
| Human Intestinal Absorption (HIA): | 0.856 | 20% Bioavailability (F20%): | 0.924 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.158 | Plasma Protein Binding (PPB): | 95.18% |
| Volume Distribution (VD): | 0.653 | Fu: | 3.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.196 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.515 | CYP2C19-substrate: | 0.671 |
| CYP2C9-inhibitor: | 0.689 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.588 | CYP2D6-substrate: | 0.568 |
| CYP3A4-inhibitor: | 0.349 | CYP3A4-substrate: | 0.665 |
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ADMET: Excretion
| Clearance (CL): | 1.688 | Half-life (T1/2): | 0.148 |
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ADMET: Toxicity
| hERG Blockers: | 0.067 | Human Hepatotoxicity (H-HT): | 0.354 |
| Drug-inuced Liver Injury (DILI): | 0.681 | AMES Toxicity: | 0.874 |
| Rat Oral Acute Toxicity: | 0.734 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.606 | Carcinogencity: | 0.791 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.195 |
| Respiratory Toxicity: | 0.23 |
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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 | ||
 |
D0H6QU |  |
0.327 | ||||
|
D07MGA |  |
0.288 | ||||
|
D06ZEE |  |
0.278 | ||||
|
D0R6BI |  |
0.269 | ||||
|
D0S0LZ |  |
0.266 | ||||
|
D01XDL |  |
0.257 | ||||
|
D01XWG |  |
0.257 | ||||
|
D08NQZ |  |
0.256 | ||||
|
D0C9XJ |  |
0.252 | ||||
|
D07VLY |  |
0.252 | ||||