NPs Basic Information
|
Name |
Alterperylenepoxide A
|
| Molecular Formula | C20H16O6 | |
| IUPAC Name* |
(10R,11S,12R,14S,15R)-5,10,15,17-tetrahydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaen-7-one
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| SMILES |
C1C[C@]2([C@@H]3[C@@H]4[C@@H](O4)[C@@H](C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O)O
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|
| InChI |
InChI=1S/C20H16O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-4,16-19,21-22,24-25H,5-6H2/t16-,17+,18+,19-,20-/m0/s1
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| InChIKey |
XOTLUQABIWQMNK-MDMHHNQBSA-N
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| Synonyms |
Alterperylenepoxide A
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|
| CAS | NA | |
| PubChem CID | 139589668 | |
| 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: | 352.3 | ALogp: | 0.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 26 | QED Weighted: | 0.542 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.59 | MDCK Permeability: | 0.00000815 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.436 |
| Human Intestinal Absorption (HIA): | 0.742 | 20% Bioavailability (F20%): | 0.15 |
| 30% Bioavailability (F30%): | 0.978 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.127 | Plasma Protein Binding (PPB): | 90.14% |
| Volume Distribution (VD): | 0.963 | Fu: | 5.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.281 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.486 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.48 | CYP2D6-substrate: | 0.249 |
| CYP3A4-inhibitor: | 0.263 | CYP3A4-substrate: | 0.167 |
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ADMET: Excretion
| Clearance (CL): | 0.982 | Half-life (T1/2): | 0.158 |
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ADMET: Toxicity
| hERG Blockers: | 0.108 | Human Hepatotoxicity (H-HT): | 0.399 |
| Drug-inuced Liver Injury (DILI): | 0.774 | AMES Toxicity: | 0.868 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.427 |
| Skin Sensitization: | 0.874 | Carcinogencity: | 0.266 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.4 |
| Respiratory Toxicity: | 0.475 |
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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 | ||
| ENC000841 |  |
0.698 | D0R9WP |  |
0.287 | ||
| ENC000835 |  |
0.648 | D01XDL |  |
0.286 | ||
| ENC005389 |  |
0.648 | D0H6QU |  |
0.275 | ||
| ENC002281 |  |
0.526 | D0AZ8C |  |
0.267 | ||
| ENC003652 |  |
0.515 | D0H1AR |  |
0.266 | ||
| ENC005311 |  |
0.515 | D07MGA |  |
0.264 | ||
| ENC003252 |  |
0.515 | D0J2NK |  |
0.262 | ||
| ENC000881 |  |
0.480 | D04AIT |  |
0.260 | ||
| ENC000883 |  |
0.475 | D01XWG |  |
0.257 | ||
| ENC003664 |  |
0.413 | D0S0LZ |  |
0.256 | ||