NPs Basic Information
|
Name |
Pestalotheol D
|
| Molecular Formula | C16H20O4 | |
| IUPAC Name* |
2-(2-hydroxypropan-2-yl)-6,6-dimethyl-3,7-dihydro-2H-furo[2,3-g]chromen-8-one
|
|
| SMILES |
CC1(CC(=O)C2=C(O1)C=C3CC(OC3=C2)C(C)(C)O)C
|
|
| InChI |
InChI=1S/C16H20O4/c1-15(2)8-11(17)10-7-12-9(5-13(10)20-15)6-14(19-12)16(3,4)18/h5,7,14,18H,6,8H2,1-4H3
|
|
| InChIKey |
CGEURPDLOCVPML-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalotheol D; 2-(2-hydroxypropan-2-yl)-6,6-dimethyl-3,7-dihydro-2H-furo[2,3-g]chromen-8-one
|
|
| CAS | NA | |
| PubChem CID | 24862535 | |
| ChEMBL ID | CHEMBL465528 |
*Note: the IUPAC Name was collected from PubChem.
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: | 276.33 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.855 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.529 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.302 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.779 | Plasma Protein Binding (PPB): | 85.05% |
| Volume Distribution (VD): | 0.654 | Fu: | 9.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.136 | CYP1A2-substrate: | 0.244 |
| CYP2C19-inhibitor: | 0.199 | CYP2C19-substrate: | 0.693 |
| CYP2C9-inhibitor: | 0.162 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.072 | CYP2D6-substrate: | 0.572 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 7.606 | Half-life (T1/2): | 0.264 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.389 |
| Drug-inuced Liver Injury (DILI): | 0.458 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.072 | Maximum Recommended Daily Dose: | 0.375 |
| Skin Sensitization: | 0.039 | Carcinogencity: | 0.866 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC002986 |  |
0.418 | D0L7AS |  |
0.293 | ||
| ENC002617 |  |
0.410 | D0P1FO |  |
0.242 | ||
| ENC003153 |  |
0.406 | D0L1JW |  |
0.218 | ||
| ENC002505 |  |
0.400 | D02XSA |  |
0.217 | ||
| ENC002618 |  |
0.382 | D0M4XY |  |
0.216 | ||
| ENC005448 |  |
0.381 | D0F7CS |  |
0.214 | ||
| ENC004323 |  |
0.364 | D0K7LU |  |
0.212 | ||
| ENC003613 |  |
0.360 | D0Y4DY |  |
0.212 | ||
| ENC005186 |  |
0.330 | D07MGA |  |
0.211 | ||
| ENC004151 |  |
0.319 | D01CKY |  |
0.206 | ||