NPs Basic Information
|
Name |
Pestalotheol J
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
1-[(2R,3aS,4R,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
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|
| 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+/m1/s1
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|
| InChIKey |
VLKFKGJJMGLYDL-CTASWTNQSA-N
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|
| Synonyms |
Pestalotheol J
|
|
| CAS | NA | |
| PubChem CID | 156581914 | |
| 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: | -4.683 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 54.13% |
| Volume Distribution (VD): | 1.311 | Fu: | 43.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.803 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.222 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.397 |
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ADMET: Excretion
| Clearance (CL): | 5.552 | Half-life (T1/2): | 0.805 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.156 |
| Drug-inuced Liver Injury (DILI): | 0.259 | AMES Toxicity: | 0.612 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.585 |
| Skin Sensitization: | 0.505 | Carcinogencity: | 0.701 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.274 |
| Respiratory Toxicity: | 0.433 |
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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 | ||
| ENC004328 |  |
1.000 | D07QKN |  |
0.208 | ||
| ENC004337 |  |
0.513 | D0E9KA |  |
0.202 | ||
| ENC004437 |  |
0.467 | D0P0HT |  |
0.198 | ||
| ENC004336 |  |
0.467 | D0F7NQ |  |
0.195 | ||
| ENC002505 |  |
0.430 | D0F1EX |  |
0.193 | ||
| ENC004338 |  |
0.420 | D0H0ND |  |
0.191 | ||
| ENC004323 |  |
0.407 | D0W6DG |  |
0.189 | ||
| ENC004335 |  |
0.392 | D0O5NK |  |
0.188 | ||
| ENC004334 |  |
0.392 | D08PIQ |  |
0.185 | ||
| ENC004333 |  |
0.383 | D07VFD |  |
0.185 | ||