NPs Basic Information
|
Name |
Pestaloporinate G
|
| Molecular Formula | C18H28O5 | |
| IUPAC Name* |
[2a-hydroxy-7a-(hydroxymethyl)-5-methoxy-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl]acetate
|
|
| SMILES |
COC1C=CC2(CO)C3CC(C)(C)C3(O)C(OC(C)=O)CC12C
|
|
| InChI |
InChI=1S/C18H28O5/c1-11(20)23-14-9-16(4)13(22-5)6-7-17(16,10-19)12-8-15(2,3)18(12,14)21/h6-7,12-14,19,21H,8-10H2,1-5H3/t12-,13?,14+,16-,17+,18-/m1/s1
|
|
| InChIKey |
YGTVSBINEKESAJ-OLQQBPSNSA-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: | 324.42 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.615 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.791 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.068 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.025 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.981 | Plasma Protein Binding (PPB): | 48.77% |
| Volume Distribution (VD): | 1.246 | Fu: | 54.79% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.133 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.79 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.262 |
| CYP3A4-inhibitor: | 0.216 | CYP3A4-substrate: | 0.303 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.763 | Half-life (T1/2): | 0.216 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.124 |
| Rat Oral Acute Toxicity: | 0.809 | Maximum Recommended Daily Dose: | 0.223 |
| Skin Sensitization: | 0.046 | Carcinogencity: | 0.371 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.076 |
——————————————————————————————————————————
*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 | ||
| ENC005787 |  |
0.776 | D0P0HT |  |
0.255 | ||
| ENC003575 |  |
0.469 | D0IT2G |  |
0.248 | ||
| ENC005785 |  |
0.348 | D0CW1P |  |
0.248 | ||
| ENC005783 |  |
0.330 | D07DVK |  |
0.248 | ||
| ENC002662 |  |
0.324 | D0E9KA |  |
0.243 | ||
| ENC005784 |  |
0.323 | D02JNM |  |
0.243 | ||
| ENC003759 |  |
0.320 | D0G7KJ |  |
0.242 | ||
| ENC002012 |  |
0.319 | D08PIQ |  |
0.241 | ||
| ENC006152 |  |
0.319 | D0D2TN |  |
0.241 | ||
| ENC004899 |  |
0.303 | D03ZZK |  |
0.240 | ||