NPs Basic Information
|
Name |
Dothideomynone C
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
(7R,8S)-7,8-dihydroxy-5-(methoxymethyl)-3,7-dimethyl-8H-isochromen-6-one
|
|
| SMILES |
CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)O)(C)O)COC
|
|
| InChI |
InChI=1S/C13H16O5/c1-7-4-8-9(5-17-3)11(14)13(2,16)12(15)10(8)6-18-7/h4,6,12,15-16H,5H2,1-3H3/t12-,13-/m0/s1
|
|
| InChIKey |
OUGFFPVDQSLTII-STQMWFEESA-N
|
|
| Synonyms |
Dothideomynone C; CHEMBL4540806; DTXSID901038837; 1636142-80-7
|
|
| CAS | 1636142-80-7 | |
| PubChem CID | 139585060 | |
| ChEMBL ID | CHEMBL4540806 |
*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: | 252.26 | ALogp: | -1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.761 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.532 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.049 |
| Human Intestinal Absorption (HIA): | 0.142 | 20% Bioavailability (F20%): | 0.424 |
| 30% Bioavailability (F30%): | 0.195 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.9 | Plasma Protein Binding (PPB): | 63.16% |
| Volume Distribution (VD): | 1.816 | Fu: | 50.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.351 | CYP1A2-substrate: | 0.346 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.589 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.021 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.064 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.303 |
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ADMET: Excretion
| Clearance (CL): | 2.662 | Half-life (T1/2): | 0.754 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.443 |
| Drug-inuced Liver Injury (DILI): | 0.791 | AMES Toxicity: | 0.957 |
| Rat Oral Acute Toxicity: | 0.99 | Maximum Recommended Daily Dose: | 0.953 |
| Skin Sensitization: | 0.849 | Carcinogencity: | 0.92 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.168 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC003108 |  |
0.632 | D0C1SF |  |
0.202 | ||
| ENC003295 |  |
0.554 | D0K7LU |  |
0.198 | ||
| ENC001876 |  |
0.418 | D0E9KA |  |
0.193 | ||
| ENC005436 |  |
0.402 | D0S5CH |  |
0.192 | ||
| ENC005435 |  |
0.402 | D03SKD |  |
0.189 | ||
| ENC005437 |  |
0.390 | D0G4KG |  |
0.188 | ||
| ENC004373 |  |
0.377 | D0J2NK |  |
0.186 | ||
| ENC003987 |  |
0.375 | D0P1FO |  |
0.179 | ||
| ENC002773 |  |
0.368 | D08NQZ |  |
0.179 | ||
| ENC004586 |  |
0.322 | D02GAC |  |
0.176 | ||