NPs Basic Information
|
Name |
Penicixanthene B
|
| Molecular Formula | C20H22O5 | |
| IUPAC Name* |
1-[(9R)-3,8-dihydroxy-9-[(2R)-2-hydroxypropyl]-9H-xanthen-4-yl]butan-1-one
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|
| SMILES |
CCCC(=O)C1=C(C=CC2=C1OC3=CC=CC(=C3[C@@H]2C[C@@H](C)O)O)O
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|
| InChI |
InChI=1S/C20H22O5/c1-3-5-14(22)19-16(24)9-8-12-13(10-11(2)21)18-15(23)6-4-7-17(18)25-20(12)19/h4,6-9,11,13,21,23-24H,3,5,10H2,1-2H3/t11-,13-/m1/s1
|
|
| InChIKey |
KEYSMLGWCOGLMJ-DGCLKSJQSA-N
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|
| Synonyms |
Penicixanthene B
|
|
| CAS | NA | |
| PubChem CID | 146683107 | |
| 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: | 342.4 | ALogp: | 3.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.686 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.939 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.302 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.065 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.101 | Plasma Protein Binding (PPB): | 98.01% |
| Volume Distribution (VD): | 0.452 | Fu: | 2.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.888 | CYP1A2-substrate: | 0.813 |
| CYP2C19-inhibitor: | 0.926 | CYP2C19-substrate: | 0.559 |
| CYP2C9-inhibitor: | 0.915 | CYP2C9-substrate: | 0.977 |
| CYP2D6-inhibitor: | 0.713 | CYP2D6-substrate: | 0.551 |
| CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.73 |
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ADMET: Excretion
| Clearance (CL): | 1.782 | Half-life (T1/2): | 0.515 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.036 |
| Drug-inuced Liver Injury (DILI): | 0.569 | AMES Toxicity: | 0.376 |
| Rat Oral Acute Toxicity: | 0.947 | Maximum Recommended Daily Dose: | 0.982 |
| Skin Sensitization: | 0.397 | Carcinogencity: | 0.275 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.861 |
| Respiratory Toxicity: | 0.762 |
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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 | ||
 |
D0U3YB |  |
0.290 | ||||
|
D02FCQ |  |
0.290 | ||||
|
D0H6QU |  |
0.273 | ||||
|
D0J7RK |  |
0.272 | ||||
|
D0A8XN |  |
0.271 | ||||
|
D0JY5S |  |
0.261 | ||||
|
D0Z1WA |  |
0.260 | ||||
|
D03DJL |  |
0.258 | ||||
|
D0I8FI |  |
0.253 | ||||
|
D08HUC |  |
0.253 | ||||