NPs Basic Information
|
Name |
Penctrimertone
|
| Molecular Formula | C27H32O7 | |
| IUPAC Name* |
(3R,4S,6aR,12aR)-8-hydroxy-12a-methoxy-3,4,5,6a,11-pentamethyl-6-oxo-10-[(2S)-3-oxobutan-2-yl]-4,7-dihydro-3H-isochromeno[8,7-b]chromene-9-carbaldehyde
|
|
| SMILES |
C[C@@H]1[C@H](OC=C2C1=C(C(=O)[C@@]3([C@@]2(OC4=C(C3)C(=C(C(=C4C)[C@H](C)C(=O)C)C=O)O)OC)C)C)C
|
|
| InChI |
InChI=1S/C27H32O7/c1-12(16(5)29)21-14(3)24-18(23(30)19(21)10-28)9-26(7)25(31)15(4)22-13(2)17(6)33-11-20(22)27(26,32-8)34-24/h10-13,17,30H,9H2,1-8H3/t12-,13-,17-,26-,27-/m1/s1
|
|
| InChIKey |
JGYKHWVTGFRSEB-MXEQJBATSA-N
|
|
| Synonyms |
Penctrimertone
|
|
| CAS | NA | |
| PubChem CID | 156582472 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 468.5 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.63 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.827 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.348 |
| Human Intestinal Absorption (HIA): | 0.095 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.025 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.146 | Plasma Protein Binding (PPB): | 96.50% |
| Volume Distribution (VD): | 1.265 | Fu: | 1.71% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.653 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.667 | CYP2C19-substrate: | 0.896 |
| CYP2C9-inhibitor: | 0.871 | CYP2C9-substrate: | 0.21 |
| CYP2D6-inhibitor: | 0.684 | CYP2D6-substrate: | 0.092 |
| CYP3A4-inhibitor: | 0.9 | CYP3A4-substrate: | 0.912 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.574 | Half-life (T1/2): | 0.131 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.71 |
| Drug-inuced Liver Injury (DILI): | 0.481 | AMES Toxicity: | 0.614 |
| Rat Oral Acute Toxicity: | 0.845 | Maximum Recommended Daily Dose: | 0.785 |
| Skin Sensitization: | 0.378 | Carcinogencity: | 0.979 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.926 |
——————————————————————————————————————————
*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 | ||
| ENC003533 |  |
0.357 | D0WY9N |  |
0.262 | ||
| ENC005960 |  |
0.308 | D0FX2Q |  |
0.253 | ||
| ENC002805 |  |
0.305 | D06XZW |  |
0.239 | ||
| ENC002307 |  |
0.301 | D0G3DL |  |
0.239 | ||
| ENC000631 |  |
0.298 | D05CHI |  |
0.238 | ||
| ENC005961 |  |
0.293 | D04ITO |  |
0.226 | ||
| ENC002620 |  |
0.292 | D0G9IU |  |
0.224 | ||
| ENC002621 |  |
0.292 | D0Q0PR |  |
0.222 | ||
| ENC005296 |  |
0.289 | D01XWG |  |
0.222 | ||
| ENC000919 |  |
0.287 | D01XDL |  |
0.213 | ||