NPs Basic Information
|
Name |
Botryosphaerone D
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
(3S,4S)-7-ethyl-3,4,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
CCC1=C(C=C2[C@@H]([C@H](CC(=O)C2=C1O)O)O)OC
|
|
| InChI |
InChI=1S/C13H16O5/c1-3-6-10(18-2)4-7-11(13(6)17)8(14)5-9(15)12(7)16/h4,9,12,15-17H,3,5H2,1-2H3/t9-,12-/m0/s1
|
|
| InChIKey |
CALZOMFTGJDTHS-CABZTGNLSA-N
|
|
| Synonyms |
Botryosphaerone D
|
|
| CAS | NA | |
| PubChem CID | 53360466 | |
| 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: | 252.26 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.74 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00000877 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.075 | 20% Bioavailability (F20%): | 0.138 |
| 30% Bioavailability (F30%): | 0.638 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.049 | Plasma Protein Binding (PPB): | 95.49% |
| Volume Distribution (VD): | 0.416 | Fu: | 3.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.341 | CYP1A2-substrate: | 0.551 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.085 | CYP2C9-substrate: | 0.253 |
| CYP2D6-inhibitor: | 0.162 | CYP2D6-substrate: | 0.224 |
| CYP3A4-inhibitor: | 0.149 | CYP3A4-substrate: | 0.287 |
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ADMET: Excretion
| Clearance (CL): | 14.177 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.124 |
| Drug-inuced Liver Injury (DILI): | 0.678 | AMES Toxicity: | 0.656 |
| Rat Oral Acute Toxicity: | 0.203 | Maximum Recommended Daily Dose: | 0.064 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.103 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.619 |
| Respiratory Toxicity: | 0.655 |
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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 | ||
| ENC002781 |  |
0.768 | D07MGA |  |
0.313 | ||
| ENC004189 |  |
0.737 | D09PJX |  |
0.258 | ||
| ENC003146 |  |
0.649 | D0J4IX |  |
0.250 | ||
| ENC004788 |  |
0.607 | D0I9HF |  |
0.230 | ||
| ENC006047 |  |
0.569 | D0C1SF |  |
0.228 | ||
| ENC001952 |  |
0.541 | D07MEH |  |
0.227 | ||
| ENC003216 |  |
0.492 | D0D4HN |  |
0.220 | ||
| ENC005853 |  |
0.492 | D06GCK |  |
0.219 | ||
| ENC006107 |  |
0.492 | D0E9CD |  |
0.219 | ||
| ENC002936 |  |
0.492 | D0AZ8C |  |
0.217 | ||