NPs Basic Information
|
Name |
curvulopyran
|
| Molecular Formula | C16H18O5 | |
| IUPAC Name* |
3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione
|
|
| SMILES |
CC1CCCC2CC(=O)c3c(cc(O)cc3O2)CC(=O)O1
|
|
| InChI |
InChI=1S/C16H18O5/c1-9-3-2-4-12-8-13(18)16-10(6-15(19)20-9)5-11(17)7-14(16)21-12/h5,7,9,12,17H,2-4,6,8H2,1H3/t9-,12-/m0/s1
|
|
| InChIKey |
AIZXVZWOWXBXEZ-CABZTGNLSA-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: | 290.31 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.743 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.724 | MDCK Permeability: | 0.00003860 |
| Pgp-inhibitor: | 0.071 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.072 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.891 | Plasma Protein Binding (PPB): | 61.76% |
| Volume Distribution (VD): | 0.52 | Fu: | 25.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.714 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.45 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.266 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.93 | CYP2D6-substrate: | 0.669 |
| CYP3A4-inhibitor: | 0.763 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 14.822 | Half-life (T1/2): | 0.751 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.393 |
| Drug-inuced Liver Injury (DILI): | 0.884 | AMES Toxicity: | 0.095 |
| Rat Oral Acute Toxicity: | 0.477 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.474 | Carcinogencity: | 0.838 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.714 |
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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 | ||
| ENC005884 |  |
0.690 | D07MGA |  |
0.304 | ||
| ENC000974 |  |
0.676 | D00ZFP |  |
0.261 | ||
| ENC005644 |  |
0.676 | D04JHN |  |
0.253 | ||
| ENC002313 |  |
0.649 | D07GRH |  |
0.247 | ||
| ENC005137 |  |
0.649 | D0P6VV |  |
0.236 | ||
| ENC002312 |  |
0.649 | D02NSF |  |
0.235 | ||
| ENC003117 |  |
0.600 | D03YVO |  |
0.231 | ||
| ENC001430 |  |
0.581 | D0JL2K |  |
0.226 | ||
| ENC001849 |  |
0.539 | D0PG8O |  |
0.226 | ||
| ENC005419 |  |
0.539 | D0T3HY |  |
0.226 | ||