NPs Basic Information
|
Name |
Cladosporol H
|
| Molecular Formula | C20H16O5 | |
| IUPAC Name* |
5-hydroxy-8-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-2,3-dihydronaphthalene-1,4-dione
|
|
| SMILES |
C1CC(=O)C2=C([C@@H]1C3=C4C(=O)CCC(=O)C4=C(C=C3)O)C=CC=C2O
|
|
| InChI |
InChI=1S/C20H16O5/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/h1-3,5,7,10,21,24H,4,6,8-9H2/t10-/m1/s1
|
|
| InChIKey |
UKSYTKLXXKYZMC-SNVBAGLBSA-N
|
|
| Synonyms |
Cladosporol H; CHEMBL4454749
|
|
| CAS | NA | |
| PubChem CID | 139591405 | |
| ChEMBL ID | CHEMBL4454749 |
*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: | 336.3 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.817 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.255 | MDCK Permeability: | 0.00000868 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.974 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.028 | Plasma Protein Binding (PPB): | 97.36% |
| Volume Distribution (VD): | 0.495 | Fu: | 1.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.937 | CYP1A2-substrate: | 0.257 |
| CYP2C19-inhibitor: | 0.266 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.662 | CYP2C9-substrate: | 0.83 |
| CYP2D6-inhibitor: | 0.706 | CYP2D6-substrate: | 0.456 |
| CYP3A4-inhibitor: | 0.228 | CYP3A4-substrate: | 0.154 |
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ADMET: Excretion
| Clearance (CL): | 5.152 | Half-life (T1/2): | 0.423 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.702 | AMES Toxicity: | 0.822 |
| Rat Oral Acute Toxicity: | 0.145 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.7 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.919 |
| Respiratory Toxicity: | 0.074 |
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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 | ||
| ENC002122 |  |
0.707 | D0H6QU |  |
0.309 | ||
| ENC003961 |  |
0.707 | D0R6BI |  |
0.277 | ||
| ENC003960 |  |
0.707 | D0R3JB |  |
0.270 | ||
| ENC003958 |  |
0.682 | D06ZEE |  |
0.263 | ||
| ENC003957 |  |
0.682 | D0A3ZU |  |
0.263 | ||
| ENC005715 |  |
0.500 | D0S0LZ |  |
0.262 | ||
| ENC002360 |  |
0.489 | D07MGA |  |
0.260 | ||
| ENC002281 |  |
0.434 | D0Q5NX |  |
0.255 | ||
| ENC002856 |  |
0.429 | D08NQZ |  |
0.252 | ||
| ENC002855 |  |
0.416 | D0H1AR |  |
0.252 | ||