NPs Basic Information
|
Name |
Cladosporol I
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
(4S)-4,8-dihydroxy-5-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
C1CC(=O)C2=C([C@@H]1C3=C4[C@H](CCC(=O)C4=C(C=C3)O)O)C=CC=C2O
|
|
| InChI |
InChI=1S/C20H18O5/c21-13-3-1-2-11-10(4-6-14(22)18(11)13)12-5-7-16(24)20-17(25)9-8-15(23)19(12)20/h1-3,5,7,10,15,21,23-24H,4,6,8-9H2/t10-,15+/m1/s1
|
|
| InChIKey |
PWEMTOVASYTANY-BMIGLBTASA-N
|
|
| Synonyms |
Cladosporol I; CHEMBL4437168
|
|
| CAS | NA | |
| PubChem CID | 139591406 | |
| ChEMBL ID | CHEMBL4437168 |
*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: | 338.4 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.731 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.325 | MDCK Permeability: | 0.00001270 |
| Pgp-inhibitor: | 0.131 | Pgp-substrate: | 0.988 |
| Human Intestinal Absorption (HIA): | 0.838 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.192 | Plasma Protein Binding (PPB): | 92.38% |
| Volume Distribution (VD): | 0.782 | Fu: | 6.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.548 | CYP1A2-substrate: | 0.833 |
| CYP2C19-inhibitor: | 0.431 | CYP2C19-substrate: | 0.21 |
| CYP2C9-inhibitor: | 0.799 | CYP2C9-substrate: | 0.905 |
| CYP2D6-inhibitor: | 0.74 | CYP2D6-substrate: | 0.393 |
| CYP3A4-inhibitor: | 0.478 | CYP3A4-substrate: | 0.44 |
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ADMET: Excretion
| Clearance (CL): | 4.084 | Half-life (T1/2): | 0.295 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.285 |
| Drug-inuced Liver Injury (DILI): | 0.516 | AMES Toxicity: | 0.873 |
| Rat Oral Acute Toxicity: | 0.645 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.307 | Carcinogencity: | 0.87 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.165 |
| Respiratory Toxicity: | 0.372 |
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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 | ||
| ENC003961 |  |
0.892 | D0H6QU |  |
0.323 | ||
| ENC002122 |  |
0.892 | D0R6BI |  |
0.290 | ||
| ENC003958 |  |
0.744 | D06ZEE |  |
0.286 | ||
| ENC003957 |  |
0.744 | D0S0LZ |  |
0.283 | ||
| ENC003959 |  |
0.707 | D07MGA |  |
0.272 | ||
| ENC002360 |  |
0.556 | D0H1AR |  |
0.262 | ||
| ENC002281 |  |
0.495 | D08NQZ |  |
0.262 | ||
| ENC002856 |  |
0.489 | D0R3JB |  |
0.260 | ||
| ENC002855 |  |
0.474 | D0J2NK |  |
0.258 | ||
| ENC002027 |  |
0.472 | D04AIT |  |
0.255 | ||