NPs Basic Information
|
Name |
Pestalotheol I
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
1-[(2R,3aR,4S,7aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-3,4,7,7a-tetrahydro-2H-1-benzofuran-6-yl]-3-methylbut-2-en-1-one
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|
| SMILES |
CC(=CC(=O)C1=C[C@@H]([C@@]2(C[C@@H](O[C@H]2C1)C(C)(C)O)O)O)C
|
|
| InChI |
InChI=1S/C16H24O5/c1-9(2)5-11(17)10-6-12(18)16(20)8-14(15(3,4)19)21-13(16)7-10/h5-6,12-14,18-20H,7-8H2,1-4H3/t12-,13-,14+,16+/m0/s1
|
|
| InChIKey |
VLKFKGJJMGLYDL-TTZDDIAXSA-N
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|
| Synonyms |
Pestalotheol I
|
|
| CAS | NA | |
| PubChem CID | 156581909 | |
| ChEMBL ID | NA |
*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: | 296.36 | ALogp: | 0.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.683 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.639 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.368 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.91 | Plasma Protein Binding (PPB): | 58.44% |
| Volume Distribution (VD): | 1.191 | Fu: | 40.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.202 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.816 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.147 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.18 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.467 |
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ADMET: Excretion
| Clearance (CL): | 6.917 | Half-life (T1/2): | 0.688 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.171 | AMES Toxicity: | 0.637 |
| Rat Oral Acute Toxicity: | 0.263 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.396 | Carcinogencity: | 0.864 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.369 |
| Respiratory Toxicity: | 0.873 |
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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 | ||
 |
D07QKN |  |
0.208 | ||||
|
D0E9KA |  |
0.202 | ||||
|
D0P0HT |  |
0.198 | ||||
|
D0F7NQ |  |
0.195 | ||||
|
D0F1EX |  |
0.193 | ||||
|
D0H0ND |  |
0.191 | ||||
|
D0W6DG |  |
0.189 | ||||
|
D0O5NK |  |
0.188 | ||||
|
D08PIQ |  |
0.185 | ||||
|
D07VFD |  |
0.185 | ||||