NPs Basic Information
|
Name |
massarilactone G
|
| Molecular Formula | C12H16O6 | |
| IUPAC Name* |
methyl7-acetyl-2-hydroxy-8-methyl-3-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
|
|
| SMILES |
COC(=O)C12C(O)C(=O)CC(OC1C(C)=O)C2C
|
|
| InChI |
InChI=1S/C12H16O6/c1-5-8-4-7(14)9(15)12(5,11(16)17-3)10(18-8)6(2)13/h5,8-10,15H,4H2,1-3H3/t5-,8?,9+,10-,12+/m1/s1
|
|
| InChIKey |
KTTSPNAZEWCRNZ-CVQJRXHKSA-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: | 256.25 | ALogp: | -0.5 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.695 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.015 | MDCK Permeability: | 0.00013716 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.672 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.954 | Plasma Protein Binding (PPB): | 16.17% |
| Volume Distribution (VD): | 0.707 | Fu: | 71.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.81 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.105 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.268 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.51 |
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ADMET: Excretion
| Clearance (CL): | 7.129 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.476 |
| Drug-inuced Liver Injury (DILI): | 0.606 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.861 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.226 |
| Eye Corrosion: | 0.168 | Eye Irritation: | 0.205 |
| Respiratory Toxicity: | 0.088 |
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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 | ||
| ENC005985 |  |
0.287 | D0ZI4H |  |
0.223 | ||
| ENC005061 |  |
0.282 | D04SFH |  |
0.211 | ||
| ENC005378 |  |
0.273 | D09SIK |  |
0.206 | ||
| ENC002503 |  |
0.263 | D0OL7F |  |
0.206 | ||
| ENC002498 |  |
0.263 | D0E9KA |  |
0.206 | ||
| ENC001043 |  |
0.258 | D09WYX |  |
0.205 | ||
| ENC003670 |  |
0.254 | D02PCR |  |
0.202 | ||
| ENC000333 |  |
0.250 | D0X4RS |  |
0.200 | ||
| ENC002449 |  |
0.250 | D09ANG |  |
0.198 | ||
| ENC002973 |  |
0.247 | D0V2JK |  |
0.198 | ||