NPs Basic Information
|
Name |
11S-Hydroxy-1-methoxyfusaricide
|
| Molecular Formula | C18H27NO4 | |
| IUPAC Name* |
6-ethyl-7-hydroxy-2-methoxy-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one
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| SMILES |
CCC1Oc2ccn(OC)c(=O)c2C2C(C)CC(C)C(O)C12C
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|
| InChI |
InChI=1S/C18H27NO4/c1-6-13-18(4)15(10(2)9-11(3)16(18)20)14-12(23-13)7-8-19(22-5)17(14)21/h7-8,10-11,13,15-16,20H,6,9H2,1-5H3/t10-,11+,13-,15-,16-,18-/m0/s1
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|
| InChIKey |
YFWSQAOPIPQBDD-DAIXFQOZSA-N
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|
| Synonyms |
NA
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|
| 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: | 321.42 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.91 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.317 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.603 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.916 | Plasma Protein Binding (PPB): | 82.77% |
| Volume Distribution (VD): | 0.784 | Fu: | 15.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.905 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.94 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.569 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.716 |
| CYP3A4-inhibitor: | 0.318 | CYP3A4-substrate: | 0.708 |
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ADMET: Excretion
| Clearance (CL): | 12.058 | Half-life (T1/2): | 0.092 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.44 |
| Drug-inuced Liver Injury (DILI): | 0.288 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.279 | Maximum Recommended Daily Dose: | 0.325 |
| Skin Sensitization: | 0.02 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.847 |
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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 | ||
| ENC005993 |  |
0.587 | D0H0ND |  |
0.231 | ||
| ENC004010 |  |
0.500 | D0D2TN |  |
0.227 | ||
| ENC005574 |  |
0.380 | D06WTZ |  |
0.224 | ||
| ENC005575 |  |
0.373 | D0E9KA |  |
0.220 | ||
| ENC005193 |  |
0.330 | D09WYX |  |
0.210 | ||
| ENC004878 |  |
0.291 | D0K7LU |  |
0.207 | ||
| ENC004872 |  |
0.279 | D0CZ1Q |  |
0.205 | ||
| ENC004394 |  |
0.278 | D0L7AS |  |
0.204 | ||
| ENC003969 |  |
0.278 | D03DIG |  |
0.202 | ||
| ENC005841 |  |
0.278 | D0T6RC |  |
0.202 | ||