NPs Basic Information
|
Name |
5′,6-diacetyl cladosporin
|
| Molecular Formula | C20H24O8 | |
| IUPAC Name* |
[6-[(6-acetyloxy-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)methyl]-2-methyloxan-3-yl]acetate
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|
| SMILES |
CC(=O)Oc1cc(O)c2c(c1)CC(CC1CCC(OC(C)=O)C(C)O1)OC2=O
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|
| InChI |
InChI=1S/C20H24O8/c1-10-18(27-12(3)22)5-4-14(25-10)8-15-6-13-7-16(26-11(2)21)9-17(23)19(13)20(24)28-15/h7,9-10,14-15,18,23H,4-6,8H2,1-3H3/t10-,14+,15+,18-/m0/s1
|
|
| InChIKey |
QGXMWXXJNMMPFU-VCZPNBCRSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 392.4 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.615 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.941 | MDCK Permeability: | 0.00005930 |
| Pgp-inhibitor: | 0.071 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.062 | 20% Bioavailability (F20%): | 0.131 |
| 30% Bioavailability (F30%): | 0.868 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 69.70% |
| Volume Distribution (VD): | 0.416 | Fu: | 38.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.052 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.269 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.27 |
| CYP3A4-inhibitor: | 0.415 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 3.921 | Half-life (T1/2): | 0.719 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.352 |
| Drug-inuced Liver Injury (DILI): | 0.649 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.957 |
| Skin Sensitization: | 0.813 | Carcinogencity: | 0.839 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.053 |
| Respiratory Toxicity: | 0.097 |
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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 | ||
| ENC003043 |  |
0.551 | D0T6WT |  |
0.308 | ||
| ENC002956 |  |
0.551 | D0T7ZQ |  |
0.268 | ||
| ENC003280 |  |
0.495 | D02DKD |  |
0.266 | ||
| ENC002270 |  |
0.495 | D0OL7F |  |
0.256 | ||
| ENC002947 |  |
0.495 | D09SIK |  |
0.246 | ||
| ENC002946 |  |
0.463 | D0N1FS |  |
0.240 | ||
| ENC005476 |  |
0.463 | D0V2JK |  |
0.238 | ||
| ENC003297 |  |
0.453 | D08BDT |  |
0.232 | ||
| ENC000757 |  |
0.388 | D09WYX |  |
0.231 | ||
| ENC003610 |  |
0.352 | D06WTZ |  |
0.227 | ||