NPs Basic Information
|
Name |
Musaolide H
|
| Molecular Formula | C16H26O3 | |
| IUPAC Name* |
2-ethyl-3-hydroxy-2-methyl-5-(4-methyl-5-propyloxolan-3-ylidene)cyclopentan-1-one
|
|
| SMILES |
CCCC1OCC(=C2CC(O)C(C)(CC)C2=O)C1C
|
|
| InChI |
InChI=1S/C16H26O3/c1-5-7-13-10(3)12(9-19-13)11-8-14(17)16(4,6-2)15(11)18/h10,13-14,17H,5-9H2,1-4H3/b12-11+/t10-,13-,14-,16+/m0/s1
|
|
| InChIKey |
ANKIETMDAHSUJJ-XLVHNPQQSA-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: | 266.38 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.478 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.034 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 71.85% |
| Volume Distribution (VD): | 0.83 | Fu: | 31.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.2 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.895 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.221 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.16 |
| CYP3A4-inhibitor: | 0.649 | CYP3A4-substrate: | 0.765 |
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ADMET: Excretion
| Clearance (CL): | 13.461 | Half-life (T1/2): | 0.452 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.217 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.798 | Maximum Recommended Daily Dose: | 0.85 |
| Skin Sensitization: | 0.032 | Carcinogencity: | 0.968 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.047 |
| Respiratory Toxicity: | 0.968 |
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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 | ||
 |
D05OQJ |  |
0.232 | ||||
|
D0CT4D |  |
0.230 | ||||
|
D0L7AS |  |
0.225 | ||||
|
D0K7LU |  |
0.220 | ||||
|
D06WTZ |  |
0.213 | ||||
|
D0Y7IU |  |
0.212 | ||||
|
D04QNO |  |
0.212 | ||||
|
D0P1FO |  |
0.211 | ||||
|
D0H0ND |  |
0.209 | ||||
|
D00MYT |  |
0.208 | ||||