NPs Basic Information
|
Name |
acremosorbicillinoids A
|
| Molecular Formula | C21H28O5 | |
| IUPAC Name* |
5-(2-hex-4-enoyl-4-oxo-5-prop-1-enylcyclohexyl)-4-hydroxy-3,5-dimethylfuran-2-one
|
|
| SMILES |
CC=CCCC(=O)C1CC(=O)C(C=CC)CC1C1(C)OC(=O)C(C)=C1O
|
|
| InChI |
InChI=1S/C21H28O5/c1-5-7-8-10-17(22)15-12-18(23)14(9-6-2)11-16(15)21(4)19(24)13(3)20(25)26-21/h5-7,9,14-16,24H,8,10-12H2,1-4H3/b7-5+,9-6+/t14-,15-,16+,21-/m1/s1
|
|
| InChIKey |
UFJGSLHPBIJITO-MDSMMHOFSA-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: | 360.45 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.557 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.678 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0.598 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.87 | Plasma Protein Binding (PPB): | 87.30% |
| Volume Distribution (VD): | 0.792 | Fu: | 25.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.101 | CYP1A2-substrate: | 0.583 |
| CYP2C19-inhibitor: | 0.22 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.176 | CYP2C9-substrate: | 0.916 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.388 | CYP3A4-substrate: | 0.51 |
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ADMET: Excretion
| Clearance (CL): | 8.874 | Half-life (T1/2): | 0.537 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.485 |
| Drug-inuced Liver Injury (DILI): | 0.47 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.854 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.093 | Carcinogencity: | 0.071 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.11 |
| Respiratory Toxicity: | 0.378 |
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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 | ||
| ENC003579 |  |
0.447 | D03ZFG |  |
0.253 | ||
| ENC004086 |  |
0.447 | D0K7LU |  |
0.214 | ||
| ENC004085 |  |
0.422 | D0I5DS |  |
0.212 | ||
| ENC003757 |  |
0.333 | D06FEA |  |
0.209 | ||
| ENC003250 |  |
0.331 | D08LTU |  |
0.208 | ||
| ENC003891 |  |
0.330 | D0H6VY |  |
0.205 | ||
| ENC002133 |  |
0.325 | D0L7AS |  |
0.200 | ||
| ENC002144 |  |
0.325 | D0N3NO |  |
0.200 | ||
| ENC002208 |  |
0.303 | D09WYX |  |
0.197 | ||
| ENC003602 |  |
0.294 | D0E9KA |  |
0.197 | ||