NPs Basic Information
|
Name |
Diaporol G
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(4aS,7R,8aR)-7-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
|
|
| SMILES |
CC1=C([C@]2(CC[C@H](C([C@@H]2CC1=O)(C)C)O)C)CO
|
|
| InChI |
InChI=1S/C15H24O3/c1-9-10(8-16)15(4)6-5-13(18)14(2,3)12(15)7-11(9)17/h12-13,16,18H,5-8H2,1-4H3/t12-,13+,15+/m0/s1
|
|
| InChIKey |
FOOYQPJKUXSWJV-GZBFAFLISA-N
|
|
| Synonyms |
Diaporol G
|
|
| CAS | NA | |
| PubChem CID | 71618920 | |
| ChEMBL ID | CHEMBL2152463 |
*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: | 252.35 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.754 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.718 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.06 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.505 | Plasma Protein Binding (PPB): | 48.93% |
| Volume Distribution (VD): | 1.414 | Fu: | 58.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.222 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.636 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.179 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.237 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.36 |
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ADMET: Excretion
| Clearance (CL): | 9.573 | Half-life (T1/2): | 0.62 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.142 |
| Rat Oral Acute Toxicity: | 0.161 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.36 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.766 | Eye Irritation: | 0.738 |
| Respiratory Toxicity: | 0.929 |
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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 | ||
| ENC002919 |  |
0.649 | D0H1QY |  |
0.310 | ||
| ENC002922 |  |
0.583 | D04VIS |  |
0.292 | ||
| ENC002921 |  |
0.460 | D0K0EK |  |
0.262 | ||
| ENC002407 |  |
0.455 | D0G8BV |  |
0.261 | ||
| ENC005461 |  |
0.391 | D0L2LS |  |
0.258 | ||
| ENC004209 |  |
0.382 | D0Q6NZ |  |
0.256 | ||
| ENC002058 |  |
0.373 | D04GJN |  |
0.250 | ||
| ENC002830 |  |
0.370 | D06XMU |  |
0.247 | ||
| ENC002493 |  |
0.368 | D0IX6I |  |
0.242 | ||
| ENC001408 |  |
0.364 | D0KR5B |  |
0.242 | ||