NPs Basic Information
|
Name |
Solanapyrone P
|
| Molecular Formula | C16H22O3 | |
| IUPAC Name* |
6-[(1R,2S,4aR,6R,8aR)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2,3-dihydropyran-4-one
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|
| SMILES |
C[C@H]1C=C[C@H]2C[C@@H](CC[C@H]2[C@@H]1C3=CC(=O)CCO3)O
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|
| InChI |
InChI=1S/C16H22O3/c1-10-2-3-11-8-12(17)4-5-14(11)16(10)15-9-13(18)6-7-19-15/h2-3,9-12,14,16-17H,4-8H2,1H3/t10-,11-,12+,14+,16+/m0/s1
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|
| InChIKey |
LUYYXPOZFWRTEE-HCBXJVOMSA-N
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|
| Synonyms |
Solanapyrone P
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|
| CAS | NA | |
| PubChem CID | 139588021 | |
| 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: | 262.34 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.749 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.126 | Pgp-substrate: | 0.97 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.114 |
| 30% Bioavailability (F30%): | 0.078 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 64.45% |
| Volume Distribution (VD): | 1.17 | Fu: | 24.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.173 | CYP1A2-substrate: | 0.142 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.745 |
| CYP2C9-inhibitor: | 0.055 | CYP2C9-substrate: | 0.064 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.04 |
| CYP3A4-inhibitor: | 0.675 | CYP3A4-substrate: | 0.675 |
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ADMET: Excretion
| Clearance (CL): | 12.55 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.207 |
| Drug-inuced Liver Injury (DILI): | 0.825 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.29 | Maximum Recommended Daily Dose: | 0.963 |
| Skin Sensitization: | 0.85 | Carcinogencity: | 0.175 |
| Eye Corrosion: | 0.934 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC003756 |  |
0.395 | D00YWP |  |
0.291 | ||
| ENC005098 |  |
0.375 | D04SFH |  |
0.284 | ||
| ENC003784 |  |
0.375 | D06XMU |  |
0.270 | ||
| ENC003460 |  |
0.375 | D0I2SD |  |
0.258 | ||
| ENC002215 |  |
0.375 | D0Z1FX |  |
0.256 | ||
| ENC002108 |  |
0.365 | D0F1UL |  |
0.255 | ||
| ENC002059 |  |
0.361 | D0I1LH |  |
0.248 | ||
| ENC000866 |  |
0.349 | D02KIU |  |
0.247 | ||
| ENC000978 |  |
0.341 | D0GL7U |  |
0.247 | ||
| ENC003708 |  |
0.337 | D0D2TN |  |
0.245 | ||