NPs Basic Information
|
Name |
Pestaloporinate B
|
| Molecular Formula | C18H24O6 | |
| IUPAC Name* |
(1-hydroxy-7-methoxy-2,2,9-trimethyl-12-oxo-13-oxatricyclo[7.4.1.03,14]tetradeca-5,8,10-trien-4-yl)acetate
|
|
| SMILES |
COC1C=C(C)CC(OC(C)=O)C2(O)C3C(=C1)C(=O)OC3C2(C)C
|
|
| InChI |
InChI=1S/C18H24O6/c1-9-6-11(22-5)8-12-14-15(24-16(12)20)17(3,4)18(14,21)13(7-9)23-10(2)19/h6,8,11,13-15,21H,7H2,1-5H3/b9-6-,12-8+/t11-,13+,14+,15-,18+/m1/s1
|
|
| InChIKey |
MYFGIKXKAIROER-UYARPLOYSA-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: | 336.38 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.614 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.731 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.189 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.99 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 71.04% |
| Volume Distribution (VD): | 1.548 | Fu: | 40.18% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.1 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.188 | CYP2C9-substrate: | 0.205 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.354 |
| CYP3A4-inhibitor: | 0.523 | CYP3A4-substrate: | 0.46 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.248 | Half-life (T1/2): | 0.187 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.078 | Human Hepatotoxicity (H-HT): | 0.939 |
| Drug-inuced Liver Injury (DILI): | 0.42 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0.825 | Maximum Recommended Daily Dose: | 0.953 |
| Skin Sensitization: | 0.928 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.928 |
——————————————————————————————————————————
*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 | ||
| ENC005782 |  |
0.402 | D0E9KA |  |
0.281 | ||
| ENC003759 |  |
0.394 | D04GJN |  |
0.257 | ||
| ENC005032 |  |
0.368 | D0V2JK |  |
0.255 | ||
| ENC005786 |  |
0.367 | D0T6WT |  |
0.250 | ||
| ENC005035 |  |
0.367 | D09WYX |  |
0.246 | ||
| ENC005784 |  |
0.355 | D06AEO |  |
0.239 | ||
| ENC005788 |  |
0.330 | D0P0HT |  |
0.225 | ||
| ENC002263 |  |
0.309 | D0I5DS |  |
0.223 | ||
| ENC005964 |  |
0.308 | D0H2MO |  |
0.223 | ||
| ENC003138 |  |
0.303 | D0I2SD |  |
0.222 | ||