NPs Basic Information
|
Name |
(3E,5S,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
(3E,5S,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
|
|
| SMILES |
C[C@H]1CCC/C=C\[C@@H](C=C[C@@H](/C=C/C(=O)O1)O)OC
|
|
| InChI |
InChI=1S/C15H22O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14,16H,3-4,6H2,1-2H3/b7-5-,10-8?,11-9+/t12-,13-,14-/m0/s1
|
|
| InChIKey |
HOWTUCZWGVMBAL-IKXQICCMSA-N
|
|
| Synonyms |
7-O-Methylnigrosporolide
|
|
| CAS | NA | |
| PubChem CID | 139589629 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 266.33 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.585 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.563 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.824 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.81 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 57.40% |
| Volume Distribution (VD): | 0.561 | Fu: | 33.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.134 | CYP1A2-substrate: | 0.113 |
| CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.493 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.693 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.585 |
| CYP3A4-inhibitor: | 0.57 | CYP3A4-substrate: | 0.266 |
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ADMET: Excretion
| Clearance (CL): | 7.484 | Half-life (T1/2): | 0.911 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.961 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.971 | Carcinogencity: | 0.769 |
| Eye Corrosion: | 0.88 | Eye Irritation: | 0.517 |
| Respiratory Toxicity: | 0.415 |
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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 | ||
| ENC003131 |  |
0.746 | D03DIG |  |
0.221 | ||
| ENC005407 |  |
0.746 | D02FEM |  |
0.212 | ||
| ENC001432 |  |
0.746 | D0R9VR |  |
0.202 | ||
| ENC002189 |  |
0.589 | D0K7LU |  |
0.200 | ||
| ENC003465 |  |
0.561 | D0L1WV |  |
0.200 | ||
| ENC003467 |  |
0.561 | D06WTZ |  |
0.198 | ||
| ENC003836 |  |
0.536 | D0H0ND |  |
0.195 | ||
| ENC003403 |  |
0.514 | D0WE3O |  |
0.189 | ||
| ENC001867 |  |
0.514 | D0O5SZ |  |
0.189 | ||
| ENC005098 |  |
0.493 | D05VQI |  |
0.187 | ||