NPs Basic Information
|
Name |
Pestaloficiol G
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(6S,7R,8E)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one
|
|
| SMILES |
CC(=C/C=C/1\[C@H]([C@H](CC2=C1OC(CC2=O)(C)C)O)O)C
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|
| InChI |
InChI=1S/C16H22O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5-6,12,14,17,19H,7-8H2,1-4H3/b10-6+/t12-,14+/m0/s1
|
|
| InChIKey |
DVORNMLMLUVMKJ-VABZHALQSA-N
|
|
| Synonyms |
Pestaloficiol G; Pestaloficiols G and H; (6S,7R,8E)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one
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|
| CAS | NA | |
| PubChem CID | 44254166 | |
| 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: | 278.34 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.774 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.669 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.111 | Pgp-substrate: | 0.322 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.722 |
| 30% Bioavailability (F30%): | 0.615 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.71 | Plasma Protein Binding (PPB): | 84.89% |
| Volume Distribution (VD): | 1.534 | Fu: | 20.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.409 | CYP1A2-substrate: | 0.349 |
| CYP2C19-inhibitor: | 0.483 | CYP2C19-substrate: | 0.655 |
| CYP2C9-inhibitor: | 0.372 | CYP2C9-substrate: | 0.26 |
| CYP2D6-inhibitor: | 0.166 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.405 |
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ADMET: Excretion
| Clearance (CL): | 4.034 | Half-life (T1/2): | 0.246 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.2 |
| Drug-inuced Liver Injury (DILI): | 0.66 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.675 | Maximum Recommended Daily Dose: | 0.759 |
| Skin Sensitization: | 0.19 | Carcinogencity: | 0.272 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.656 |
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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 | ||
| ENC003273 |  |
1.000 | D0W6DG |  |
0.220 | ||
| ENC002616 |  |
0.486 | D0W2EK |  |
0.215 | ||
| ENC002617 |  |
0.473 | D04VIS |  |
0.210 | ||
| ENC003629 |  |
0.390 | D0G3PI |  |
0.204 | ||
| ENC002505 |  |
0.354 | D02DGU |  |
0.204 | ||
| ENC005845 |  |
0.352 | D00DKK |  |
0.204 | ||
| ENC002618 |  |
0.351 | D0H6VY |  |
0.203 | ||
| ENC004323 |  |
0.337 | D0Q6NZ |  |
0.202 | ||
| ENC005804 |  |
0.308 | D0L7AS |  |
0.198 | ||
| ENC002504 |  |
0.305 | D04SFH |  |
0.198 | ||