NPs Basic Information
|
Name |
necpyrone C
|
| Molecular Formula | C11H16O5 | |
| IUPAC Name* |
6-(1,3-dihydroxypentyl)-4-methoxypyran-2-one
|
|
| SMILES |
CCC(O)CC(O)c1cc(OC)cc(=O)o1
|
|
| InChI |
InChI=1S/C11H16O5/c1-3-7(12)4-9(13)10-5-8(15-2)6-11(14)16-10/h5-7,9,12-13H,3-4H2,1-2H3/t7-,9-/m0/s1
|
|
| InChIKey |
AWQOSUDFARWYOX-CBAPKCEASA-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: | 228.24 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.793 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.969 | MDCK Permeability: | 0.00025747 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.961 |
| Human Intestinal Absorption (HIA): | 0.4 | 20% Bioavailability (F20%): | 0.619 |
| 30% Bioavailability (F30%): | 0.995 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.437 | Plasma Protein Binding (PPB): | 32.66% |
| Volume Distribution (VD): | 0.906 | Fu: | 50.05% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.636 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.681 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.524 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.661 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.402 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.727 | Half-life (T1/2): | 0.794 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.315 |
| Drug-inuced Liver Injury (DILI): | 0.138 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.896 |
| Skin Sensitization: | 0.316 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.622 |
| Respiratory Toxicity: | 0.168 |
——————————————————————————————————————————
*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 | ||
| ENC005859 |  |
0.654 | D02XJY |  |
0.278 | ||
| ENC006022 |  |
0.653 | D09GYT |  |
0.258 | ||
| ENC005564 |  |
0.647 | D04UTT |  |
0.247 | ||
| ENC006023 |  |
0.615 | D04KJO |  |
0.242 | ||
| ENC003693 |  |
0.582 | D0Q1IT |  |
0.242 | ||
| ENC002737 |  |
0.569 | D0D1DI |  |
0.242 | ||
| ENC005908 |  |
0.509 | D02UFG |  |
0.239 | ||
| ENC002733 |  |
0.492 | D0DJ1B |  |
0.233 | ||
| ENC005618 |  |
0.469 | D05CKR |  |
0.230 | ||
| ENC002736 |  |
0.464 | D06REO |  |
0.229 | ||