NPs Basic Information
|
Name |
Pestaloficiol H
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(6S,7R,8Z)-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
|
|
| 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-WFTZOSOSSA-N
|
|
| Synonyms |
Pestaloficiol H
|
|
| CAS | NA | |
| PubChem CID | 102483589 | |
| 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: | -4.565 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.118 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.618 |
| 30% Bioavailability (F30%): | 0.774 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.491 | Plasma Protein Binding (PPB): | 88.21% |
| Volume Distribution (VD): | 1.442 | Fu: | 12.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.422 | CYP1A2-substrate: | 0.345 |
| CYP2C19-inhibitor: | 0.432 | CYP2C19-substrate: | 0.768 |
| CYP2C9-inhibitor: | 0.249 | CYP2C9-substrate: | 0.066 |
| CYP2D6-inhibitor: | 0.222 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.08 | CYP3A4-substrate: | 0.381 |
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ADMET: Excretion
| Clearance (CL): | 9.147 | Half-life (T1/2): | 0.321 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.856 |
| Drug-inuced Liver Injury (DILI): | 0.75 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.937 | Maximum Recommended Daily Dose: | 0.776 |
| Skin Sensitization: | 0.694 | Carcinogencity: | 0.668 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC002614 |  |
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 | ||
| ENC002618 |  |
0.351 | D00DKK |  |
0.204 | ||
| ENC004323 |  |
0.337 | D0H6VY |  |
0.203 | ||
| ENC005804 |  |
0.308 | D0Q6NZ |  |
0.202 | ||
| ENC002504 |  |
0.305 | D0L7AS |  |
0.198 | ||
| ENC004147 |  |
0.303 | D04SFH |  |
0.198 | ||