NPs Basic Information
|
Name |
Pestalactone D
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-(hydroxymethyl)-4,7-dimethylisochromen-1-one
|
|
| SMILES |
Cc1c(O)cc2c(C)c(CO)oc(=O)c2c1O
|
|
| InChI |
InChI=1S/C12H12O5/c1-5-7-3-8(14)6(2)11(15)10(7)12(16)17-9(5)4-13/h3,13-15H,4H2,1-2H3
|
|
| InChIKey |
KALGJYHOCUHQIZ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 236.22 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.702 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.947 | MDCK Permeability: | 0.00000595 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.904 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.104 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.019 | Plasma Protein Binding (PPB): | 92.13% |
| Volume Distribution (VD): | 0.646 | Fu: | 6.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.87 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.621 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.256 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.123 |
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ADMET: Excretion
| Clearance (CL): | 6.262 | Half-life (T1/2): | 0.86 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.881 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.312 |
| Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.203 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.854 |
| Respiratory Toxicity: | 0.11 |
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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 | ||
| ENC003370 |  |
0.706 | D0FA2O |  |
0.278 | ||
| ENC005335 |  |
0.614 | D0K8KX |  |
0.265 | ||
| ENC004989 |  |
0.554 | D04AIT |  |
0.256 | ||
| ENC002879 |  |
0.550 | D06GCK |  |
0.253 | ||
| ENC001940 |  |
0.518 | D0G4KG |  |
0.241 | ||
| ENC002878 |  |
0.500 | D07MUN |  |
0.238 | ||
| ENC003541 |  |
0.500 | D0O6KE |  |
0.234 | ||
| ENC001518 |  |
0.491 | D0Z3DY |  |
0.233 | ||
| ENC002942 |  |
0.468 | D07MGA |  |
0.233 | ||
| ENC004502 |  |
0.453 | D0JO3U |  |
0.231 | ||