NPs Basic Information
|
Name |
22-epoxyberkleydione
|
| Molecular Formula | C26H32O8 | |
| IUPAC Name* |
methyl16-hydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxospiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,10-diene-18,2'-oxirane]-1-carboxylate
|
|
| SMILES |
COC(=O)C12C(=O)C(C)(O)C(=O)C(C)(CC3C(C)=C4CC(=O)OC(C)(C)C4=CCC31C)C21CO1
|
|
| InChI |
InChI=1S/C26H32O8/c1-13-14-10-17(27)34-21(2,3)15(14)8-9-22(4)16(13)11-23(5)18(28)24(6,31)19(29)26(22,20(30)32-7)25(23)12-33-25/h8,16,31H,9-12H2,1-7H3/t16-,22-,23-,24-,25+,26+/m0/s1
|
|
| InChIKey |
DRMIYYPESWIXHQ-PSNFPAJSSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 472.53 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.5 | Aromatic Rings: | 5 |
| Heavy Atoms: | 34 | QED Weighted: | 0.351 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.28 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.961 | Pgp-substrate: | 0.106 |
| Human Intestinal Absorption (HIA): | 0.211 | 20% Bioavailability (F20%): | 0.975 |
| 30% Bioavailability (F30%): | 0.955 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 79.24% |
| Volume Distribution (VD): | 1.121 | Fu: | 29.20% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.98 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.852 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.025 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.031 |
| CYP3A4-inhibitor: | 0.906 | CYP3A4-substrate: | 0.958 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.896 | Half-life (T1/2): | 0.054 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.365 |
| Drug-inuced Liver Injury (DILI): | 0.884 | AMES Toxicity: | 0.627 |
| Rat Oral Acute Toxicity: | 0.285 | Maximum Recommended Daily Dose: | 0.108 |
| Skin Sensitization: | 0.024 | Carcinogencity: | 0.79 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.905 |
——————————————————————————————————————————
*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 | ||
| ENC003376 |  |
0.411 | D0Q4SD |  |
0.254 | ||
| ENC005964 |  |
0.391 | D06IIB |  |
0.227 | ||
| ENC005963 |  |
0.386 | D02CNR |  |
0.221 | ||
| ENC002369 |  |
0.366 | D03ZZK |  |
0.220 | ||
| ENC003284 |  |
0.366 | D04GJN |  |
0.217 | ||
| ENC002033 |  |
0.360 | D02JNM |  |
0.213 | ||
| ENC005250 |  |
0.357 | D0H2MO |  |
0.211 | ||
| ENC003925 |  |
0.346 | D0Y2YP |  |
0.210 | ||
| ENC002162 |  |
0.341 | D0X4RS |  |
0.209 | ||
| ENC004709 |  |
0.336 | D02QJH |  |
0.207 | ||