NPs Basic Information
|
Name |
Pestaloporinate F
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
[2a,5-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl]acetate
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|
| SMILES |
CC(=O)OC1CC2(C)C(O)C=CC2(CO)C2CC(C)(C)C12O
|
|
| InChI |
InChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)12(20)5-6-16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3/t11-,12?,13+,15-,16+,17-/m1/s1
|
|
| InChIKey |
FBCKZULQEBGDTA-CUUBYFSSSA-N
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|
| Synonyms |
NA
|
|
| 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: | 310.39 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.925 | MDCK Permeability: | 0.00014977 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.108 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 41.19% |
| Volume Distribution (VD): | 0.936 | Fu: | 57.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.736 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.286 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.133 | CYP3A4-substrate: | 0.25 |
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ADMET: Excretion
| Clearance (CL): | 2.843 | Half-life (T1/2): | 0.336 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.144 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.744 | Maximum Recommended Daily Dose: | 0.201 |
| Skin Sensitization: | 0.04 | Carcinogencity: | 0.478 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.067 |
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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 | ||
| ENC005788 |  |
0.776 | D07DVK |  |
0.279 | ||
| ENC003575 |  |
0.506 | D0CW1P |  |
0.279 | ||
| ENC002662 |  |
0.338 | D0IT2G |  |
0.279 | ||
| ENC004215 |  |
0.325 | D0P0HT |  |
0.275 | ||
| ENC003690 |  |
0.321 | D08PIQ |  |
0.272 | ||
| ENC004129 |  |
0.316 | D03IKT |  |
0.267 | ||
| ENC006152 |  |
0.315 | D03BLF |  |
0.267 | ||
| ENC004899 |  |
0.314 | D0F1EX |  |
0.267 | ||
| ENC005756 |  |
0.311 | D0D1SG |  |
0.265 | ||
| ENC002145 |  |
0.309 | D0E9KA |  |
0.261 | ||