NPs Basic Information
|
Name |
Emerone D
|
| Molecular Formula | C21H24O8 | |
| IUPAC Name* |
7,9,10-trihydroxy-2,6,6,13,14-pentamethyl-11,15-dioxatetracyclo[8.8.0.03,7.012,17]octadeca-3,12(17),13-triene-5,8,16-trione
|
|
| SMILES |
Cc1oc(=O)c2c(c1C)OC1(O)C(O)C(=O)C3(O)C(=CC(=O)C3(C)C)C(C)C1C2
|
|
| InChI |
InChI=1S/C21H24O8/c1-8-10(3)28-18(25)11-6-13-9(2)12-7-14(22)19(4,5)20(12,26)16(23)17(24)21(13,27)29-15(8)11/h7,9,13,17,24,26-27H,6H2,1-5H3/t9-,13+,17+,20-,21-/m0/s1
|
|
| InChIKey |
QFMHAEPRZMYUOC-VRCYBSLDSA-N
|
|
| 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: | 404.42 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 134.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.458 | MDCK Permeability: | 0.00000750 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.158 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.814 | Plasma Protein Binding (PPB): | 82.34% |
| Volume Distribution (VD): | 1.882 | Fu: | 11.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.715 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.821 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.082 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.185 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.636 |
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ADMET: Excretion
| Clearance (CL): | 1.993 | Half-life (T1/2): | 0.099 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.541 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.571 |
| Rat Oral Acute Toxicity: | 0.864 | Maximum Recommended Daily Dose: | 0.066 |
| Skin Sensitization: | 0.185 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC004426 |  |
0.349 | D0E9KA |  |
0.244 | ||
| ENC004424 |  |
0.349 | D0G6AB |  |
0.232 | ||
| ENC004681 |  |
0.299 | D08NQZ |  |
0.231 | ||
| ENC003164 |  |
0.296 | D06XZW |  |
0.227 | ||
| ENC003295 |  |
0.288 | D0R6RC |  |
0.227 | ||
| ENC003232 |  |
0.286 | D0C1SF |  |
0.226 | ||
| ENC004747 |  |
0.285 | D08LTU |  |
0.226 | ||
| ENC002987 |  |
0.283 | D0P0HT |  |
0.223 | ||
| ENC004484 |  |
0.282 | D0W2EK |  |
0.223 | ||
| ENC005628 |  |
0.281 | D08PIQ |  |
0.221 | ||