NPs Basic Information
|
Name |
Beetleane A
|
| Molecular Formula | C20H20O10 | |
| IUPAC Name* |
4,10,13-trihydroxy-1,18-dimethyl-7,15,17,20-tetraoxaheptacyclo[11.8.1.04,21.05,10.012,16.016,21.021,22]docos-5(10)-ene-2,3,11-trione
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| SMILES |
CC1CC2OCC34C(O)C(=O)C5(O)C6=C(COC6)C3(C)C(=O)C3(O)C(=O)OC5(O1)C234
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| InChI |
InChI=1S/C20H20O10/c1-7-3-10-19-16(6-28-10)11(21)12(22)17(25)9-5-27-4-8(9)15(16,2)13(23)18(19,26)14(24)30-20(17,19)29-7/h7,10-11,21,25-26H,3-6H2,1-2H3/t7?,10?,11-,15-,16+,17-,18-,19?,20+/m0/s1
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| InChIKey |
PUTWGYLTOOWALK-FHKQFFEVSA-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: | 420.37 | ALogp: | -2.2 |
| HBD: | 3 | HBA: | 10 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 148.8 | Aromatic Rings: | 7 |
| Heavy Atoms: | 30 | QED Weighted: | 0.236 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.716 | MDCK Permeability: | 0.00005900 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.96 |
| Human Intestinal Absorption (HIA): | 0.622 | 20% Bioavailability (F20%): | 0.986 |
| 30% Bioavailability (F30%): | 0.873 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.736 | Plasma Protein Binding (PPB): | 38.70% |
| Volume Distribution (VD): | 0.992 | Fu: | 63.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.992 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.851 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.007 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.066 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.935 |
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ADMET: Excretion
| Clearance (CL): | 1.09 | Half-life (T1/2): | 0.004 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.98 |
| Rat Oral Acute Toxicity: | 0.91 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.064 | Carcinogencity: | 0.956 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.198 |
| Respiratory Toxicity: | 0.875 |
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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 | ||
| ENC004748 |  |
0.426 | D0G6AB |  |
0.241 | ||
| ENC004484 |  |
0.324 | D0KR9U |  |
0.222 | ||
| ENC004485 |  |
0.297 | D0I5DS |  |
0.202 | ||
| ENC004534 |  |
0.285 | D0CW1P |  |
0.198 | ||
| ENC004487 |  |
0.265 | D07DVK |  |
0.198 | ||
| ENC002987 |  |
0.261 | D0IT2G |  |
0.198 | ||
| ENC005525 |  |
0.259 | D0W2EK |  |
0.197 | ||
| ENC005915 |  |
0.258 | D02JNM |  |
0.197 | ||
| ENC004486 |  |
0.257 | D06IIB |  |
0.194 | ||
| ENC002893 |  |
0.252 | D0Q4SD |  |
0.194 | ||