NPs Basic Information
|
Name |
Simplicilopyrone
|
| Molecular Formula | C9H14O4 | |
| IUPAC Name* |
3-(1-hydroxypropan-2-yl)-4-methoxy-2,3-dihydropyran-6-one
|
|
| SMILES |
COC1=CC(=O)OCC1C(C)CO
|
|
| InChI |
InChI=1S/C9H14O4/c1-6(4-10)7-5-13-9(11)3-8(7)12-2/h3,6-7,10H,4-5H2,1-2H3/t6-,7-/m1/s1
|
|
| InChIKey |
CBJXJSYGHHYETN-RNFRBKRXSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 186.21 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.66 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.644 | MDCK Permeability: | 0.00030306 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.083 |
| 30% Bioavailability (F30%): | 0.846 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.67 | Plasma Protein Binding (PPB): | 24.45% |
| Volume Distribution (VD): | 0.651 | Fu: | 79.78% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.112 | CYP1A2-substrate: | 0.123 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.412 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.334 | Half-life (T1/2): | 0.9 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.201 |
| Drug-inuced Liver Injury (DILI): | 0.923 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.127 |
| Skin Sensitization: | 0.88 | Carcinogencity: | 0.523 |
| Eye Corrosion: | 0.398 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.939 |
——————————————————————————————————————————
*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 | ||
| ENC005909 |  |
1.000 | D0R2KF |  |
0.211 | ||
| ENC005910 |  |
0.373 | D06HLY |  |
0.203 | ||
| ENC002838 |  |
0.354 | D0L1WV |  |
0.200 | ||
| ENC005200 |  |
0.354 | D07AHW |  |
0.200 | ||
| ENC002321 |  |
0.333 | D09SSC |  |
0.193 | ||
| ENC004135 |  |
0.328 | D01JQJ |  |
0.192 | ||
| ENC003147 |  |
0.327 | D09PJX |  |
0.179 | ||
| ENC004167 |  |
0.327 | D0S5CH |  |
0.176 | ||
| ENC004168 |  |
0.327 | D0CL9S |  |
0.174 | ||
| ENC004166 |  |
0.321 | D09GYT |  |
0.172 | ||