NPs Basic Information
|
Name |
Pestalotheol L
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
(2R,3aS,4R,5R,7aS)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-ynyl)-3,4,5,7a-tetrahydro-2H-1-benzofuran-3a,4,5-triol
|
|
| SMILES |
CC(=C)C#CC1=C[C@H]2[C@](C[C@@H](O2)C(C)(C)O)([C@@H]([C@@H]1O)O)O
|
|
| InChI |
InChI=1S/C16H22O5/c1-9(2)5-6-10-7-11-16(20,14(18)13(10)17)8-12(21-11)15(3,4)19/h7,11-14,17-20H,1,8H2,2-4H3/t11-,12+,13+,14+,16+/m0/s1
|
|
| InChIKey |
FPTQEPFJCZGRIH-UTHRFFRBSA-N
|
|
| Synonyms |
Pestalotheol L
|
|
| CAS | NA | |
| PubChem CID | 156581916 | |
| 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: | 294.34 | ALogp: | -0.2 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.522 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.197 | MDCK Permeability: | 0.00000936 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.288 | 20% Bioavailability (F20%): | 0.109 |
| 30% Bioavailability (F30%): | 0.116 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.088 | Plasma Protein Binding (PPB): | 74.82% |
| Volume Distribution (VD): | 1.744 | Fu: | 8.43% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.076 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.531 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.146 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.137 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.156 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.496 | Half-life (T1/2): | 0.65 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.593 |
| Drug-inuced Liver Injury (DILI): | 0.176 | AMES Toxicity: | 0.614 |
| Rat Oral Acute Toxicity: | 0.948 | Maximum Recommended Daily Dose: | 0.972 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.806 |
| Eye Corrosion: | 0.054 | Eye Irritation: | 0.551 |
| Respiratory Toxicity: | 0.988 |
——————————————————————————————————————————
*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 | ||
 |
D07QKN |  |
0.192 | ||||
|
D05ZYM |  |
0.190 | ||||
|
D0Z4EI |  |
0.183 | ||||
|
D02PCR |  |
0.176 | ||||
|
D07HZY |  |
0.174 | ||||
|
D04ZTY |  |
0.172 | ||||
|
D0KR9U |  |
0.171 | ||||
|
D03BLF |  |
0.171 | ||||
|
D05BTM |  |
0.171 | ||||
|
D0T2PL |  |
0.171 | ||||