NPs Basic Information
|
Name |
cladosporin-8-methyl ether
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
6-hydroxy-8-methoxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
|
|
| SMILES |
COc1cc(O)cc2c1C(=O)OC(CC1CCCC(C)O1)C2
|
|
| InChI |
InChI=1S/C17H22O5/c1-10-4-3-5-13(21-10)9-14-7-11-6-12(18)8-15(20-2)16(11)17(19)22-14/h6,8,10,13-14,18H,3-5,7,9H2,1-2H3/t10-,13+,14+/m0/s1
|
|
| InChIKey |
COFDRZBGPVKKJQ-ZLKJLUDKSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 306.36 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.864 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.63 | MDCK Permeability: | 0.00003950 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.582 | Plasma Protein Binding (PPB): | 74.91% |
| Volume Distribution (VD): | 0.998 | Fu: | 5.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.268 | CYP1A2-substrate: | 0.408 |
| CYP2C19-inhibitor: | 0.189 | CYP2C19-substrate: | 0.836 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.167 | CYP2D6-substrate: | 0.871 |
| CYP3A4-inhibitor: | 0.524 | CYP3A4-substrate: | 0.288 |
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ADMET: Excretion
| Clearance (CL): | 13.933 | Half-life (T1/2): | 0.582 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.434 |
| Drug-inuced Liver Injury (DILI): | 0.517 | AMES Toxicity: | 0.075 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.703 | Carcinogencity: | 0.873 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.189 |
| Respiratory Toxicity: | 0.284 |
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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 | ||
| ENC002946 |  |
1.000 | D0X5KF |  |
0.289 | ||
| ENC003280 |  |
0.779 | D07MGA |  |
0.281 | ||
| ENC002947 |  |
0.779 | D0T6RC |  |
0.276 | ||
| ENC002270 |  |
0.779 | D09PJX |  |
0.273 | ||
| ENC002387 |  |
0.585 | D03SKD |  |
0.270 | ||
| ENC003043 |  |
0.577 | D0L1JW |  |
0.268 | ||
| ENC002956 |  |
0.577 | D0NS6H |  |
0.265 | ||
| ENC003297 |  |
0.557 | D00ZFP |  |
0.253 | ||
| ENC005004 |  |
0.532 | D04TDQ |  |
0.246 | ||
| ENC002298 |  |
0.532 | D04JHN |  |
0.245 | ||