NPs Basic Information
|
Name |
(3R,4R)-3-methoxyl-botryosphaerone D
|
| Molecular Formula | C14H18O5 | |
| IUPAC Name* |
(3R,4R)-7-ethyl-4,8-dihydroxy-3,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
CCC1=C(C=C2[C@H]([C@@H](CC(=O)C2=C1O)OC)O)OC
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|
| InChI |
InChI=1S/C14H18O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5,11,13,16-17H,4,6H2,1-3H3/t11-,13-/m1/s1
|
|
| InChIKey |
YLSOOYDKHUEZQR-DGCLKSJQSA-N
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|
| Synonyms |
(3R,4R)-3-methoxyl-botryosphaerone D
|
|
| CAS | NA | |
| PubChem CID | 146684300 | |
| 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: | 266.29 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.876 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00001220 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 96.11% |
| Volume Distribution (VD): | 0.608 | Fu: | 4.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.511 | CYP1A2-substrate: | 0.886 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.791 |
| CYP2C9-inhibitor: | 0.075 | CYP2C9-substrate: | 0.487 |
| CYP2D6-inhibitor: | 0.127 | CYP2D6-substrate: | 0.392 |
| CYP3A4-inhibitor: | 0.295 | CYP3A4-substrate: | 0.435 |
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ADMET: Excretion
| Clearance (CL): | 12.614 | Half-life (T1/2): | 0.613 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.106 |
| Drug-inuced Liver Injury (DILI): | 0.416 | AMES Toxicity: | 0.328 |
| Rat Oral Acute Toxicity: | 0.365 | Maximum Recommended Daily Dose: | 0.131 |
| Skin Sensitization: | 0.897 | Carcinogencity: | 0.1 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.175 |
| Respiratory Toxicity: | 0.895 |
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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 | ||
| ENC002782 |  |
0.737 | D09PJX |  |
0.292 | ||
| ENC003146 |  |
0.617 | D07MGA |  |
0.287 | ||
| ENC002781 |  |
0.569 | D0C1SF |  |
0.261 | ||
| ENC001952 |  |
0.492 | D06GCK |  |
0.250 | ||
| ENC005556 |  |
0.478 | D0D4HN |  |
0.248 | ||
| ENC002706 |  |
0.458 | D0F7CS |  |
0.243 | ||
| ENC002318 |  |
0.457 | D0J4IX |  |
0.242 | ||
| ENC005330 |  |
0.457 | D02DKD |  |
0.236 | ||
| ENC005150 |  |
0.457 | D0L1JW |  |
0.236 | ||
| ENC004788 |  |
0.431 | D02LZB |  |
0.235 | ||