NPs Basic Information
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Name |
(1R,2S,11aR)-1,2,9-trihydroxy-10-(hydroxymethyl)-1,4,7-trimethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
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| Molecular Formula | C17H18O8 | |
| IUPAC Name* |
(1R,2S,11aR)-1,2,9-trihydroxy-10-(hydroxymethyl)-1,4,7-trimethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
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| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(C(=O)[C@H]([C@@]([C@H]3O2)(C)O)O)C)CO)O
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| InChI |
InChI=1S/C17H18O8/c1-6-4-9(19)8(5-18)13-10(6)16(22)25-12-7(2)11(20)14(21)17(3,23)15(12)24-13/h4,14-15,18-19,21,23H,5H2,1-3H3/t14-,15+,17-/m1/s1
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| InChIKey |
OCUOWDNBKMJDKW-HLLBOEOZSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | 139584782 | |
| ChEMBL ID | NA |
*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: | 350.3 | ALogp: | 0.0 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.433 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.061 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.261 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.254 | Plasma Protein Binding (PPB): | 76.41% |
| Volume Distribution (VD): | 0.638 | Fu: | 20.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.283 | CYP1A2-substrate: | 0.363 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.258 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.206 |
| CYP2D6-inhibitor: | 0.244 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.177 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 6.558 | Half-life (T1/2): | 0.56 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.805 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.098 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.042 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC002703 |  |
0.471 | D0J2NK |  |
0.256 | ||
| ENC002595 |  |
0.465 | D02GAC |  |
0.254 | ||
| ENC002489 |  |
0.418 | D0S0LZ |  |
0.250 | ||
| ENC005962 |  |
0.404 | D08NQZ |  |
0.250 | ||
| ENC004154 |  |
0.389 | D0R6RC |  |
0.246 | ||
| ENC003314 |  |
0.387 | D0H1AR |  |
0.240 | ||
| ENC003845 |  |
0.379 | D0R9WP |  |
0.240 | ||
| ENC003295 |  |
0.371 | D07JHH |  |
0.236 | ||
| ENC004155 |  |
0.370 | D08LTU |  |
0.234 | ||
| ENC003918 |  |
0.367 | D05AFR |  |
0.225 | ||