NPs Basic Information
|
Name |
(1′S, 2′R)-LL-P880γ
|
| Molecular Formula | C11H16O5 | |
| IUPAC Name* |
6-(1,2-dihydroxypentyl)-4-methoxypyran-2-one
|
|
| SMILES |
CCCC(O)C(O)c1cc(OC)cc(=O)o1
|
|
| InChI |
InChI=1S/C11H16O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h5-6,8,11-12,14H,3-4H2,1-2H3/t8-,11+/m1/s1
|
|
| InChIKey |
IQQUGRMXXJTLNW-KCJUWKMLSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00020985 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.632 |
| Human Intestinal Absorption (HIA): | 0.382 | 20% Bioavailability (F20%): | 0.051 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.759 | Plasma Protein Binding (PPB): | 67.74% |
| Volume Distribution (VD): | 0.821 | Fu: | 34.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.11 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.637 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.854 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.819 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.19 |
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ADMET: Excretion
| Clearance (CL): | 9.222 | Half-life (T1/2): | 0.717 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.252 |
| Drug-inuced Liver Injury (DILI): | 0.249 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.066 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.076 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.175 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC005860 |  |
0.654 | D09GYT |  |
0.277 | ||
| ENC005564 |  |
0.647 | D02XJY |  |
0.260 | ||
| ENC006022 |  |
0.620 | D0T1LK |  |
0.244 | ||
| ENC006023 |  |
0.585 | D04UTT |  |
0.235 | ||
| ENC005632 |  |
0.571 | D0DJ1B |  |
0.233 | ||
| ENC002737 |  |
0.569 | D05CKR |  |
0.230 | ||
| ENC003693 |  |
0.554 | D0D1DI |  |
0.228 | ||
| ENC005908 |  |
0.509 | D0Q1IT |  |
0.228 | ||
| ENC002733 |  |
0.468 | D04KJO |  |
0.228 | ||
| ENC002736 |  |
0.464 | D08HUC |  |
0.222 | ||