NPs Basic Information
|
Name |
Pestalotheol A
|
| Molecular Formula | C16H24O6 | |
| IUPAC Name* |
(2R,3aR,4R,9aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one
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|
| SMILES |
CC1(CC(=O)C2=C(O1)[C@@H]([C@@]3(C[C@@H](O[C@H]3C2)C(C)(C)O)O)O)C
|
|
| InChI |
InChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3/t10-,11+,13-,16-/m0/s1
|
|
| InChIKey |
KHFKITMXZQEMRU-DZJQYVJYSA-N
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|
| Synonyms |
Pestalotheol A; CHEMBL446917
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|
| CAS | NA | |
| PubChem CID | 24862536 | |
| ChEMBL ID | CHEMBL446917 |
*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: | 312.36 | ALogp: | -1.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00004110 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.143 |
| 30% Bioavailability (F30%): | 0.139 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.348 | Plasma Protein Binding (PPB): | 37.53% |
| Volume Distribution (VD): | 0.79 | Fu: | 65.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.126 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.706 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.14 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.229 |
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ADMET: Excretion
| Clearance (CL): | 6.868 | Half-life (T1/2): | 0.588 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.742 | AMES Toxicity: | 0.501 |
| Rat Oral Acute Toxicity: | 0.936 | Maximum Recommended Daily Dose: | 0.805 |
| Skin Sensitization: | 0.161 | Carcinogencity: | 0.938 |
| Eye Corrosion: | 0.07 | Eye Irritation: | 0.104 |
| Respiratory Toxicity: | 0.509 |
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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 | ||
| ENC004323 |  |
0.722 | D0G6AB |  |
0.237 | ||
| ENC004338 |  |
0.710 | D07QKN |  |
0.233 | ||
| ENC002617 |  |
0.481 | D0Q6NZ |  |
0.228 | ||
| ENC004328 |  |
0.430 | D0L7AS |  |
0.222 | ||
| ENC004332 |  |
0.430 | D0F1EX |  |
0.220 | ||
| ENC002504 |  |
0.400 | D0L2LS |  |
0.218 | ||
| ENC006129 |  |
0.395 | D02JNM |  |
0.217 | ||
| ENC004437 |  |
0.395 | D0KR9U |  |
0.217 | ||
| ENC004336 |  |
0.395 | D0P0HT |  |
0.215 | ||
| ENC004337 |  |
0.391 | D0Y2YP |  |
0.214 | ||