NPs Basic Information
|
Name |
penicixanthene E
|
| Molecular Formula | C16H16O4 | |
| IUPAC Name* |
5-hydroxy-15-methyl-8,14-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraen-3-one
|
|
| SMILES |
CC1CC2C3=C(CC(O)CC3=O)Oc3cccc(c32)O1
|
|
| InChI |
InChI=1S/C16H16O4/c1-8-5-10-15-11(18)6-9(17)7-14(15)20-13-4-2-3-12(19-8)16(10)13/h2-4,8-10,17H,5-7H2,1H3/t8-,9?,10+/m0/s1
|
|
| InChIKey |
HQAAXODOBKQALT-DJBFQZMMSA-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: | 272.3 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.788 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.645 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.508 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.946 | Plasma Protein Binding (PPB): | 92.07% |
| Volume Distribution (VD): | 0.263 | Fu: | 3.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.243 | CYP1A2-substrate: | 0.166 |
| CYP2C19-inhibitor: | 0.459 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.247 | CYP2C9-substrate: | 0.784 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.393 |
| CYP3A4-inhibitor: | 0.614 | CYP3A4-substrate: | 0.78 |
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ADMET: Excretion
| Clearance (CL): | 12.599 | Half-life (T1/2): | 0.245 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.158 | AMES Toxicity: | 0.088 |
| Rat Oral Acute Toxicity: | 0.515 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.266 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.941 |
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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 | ||
| ENC004093 |  |
0.493 | D0Q5MQ |  |
0.239 | ||
| ENC004795 |  |
0.409 | D04JHN |  |
0.232 | ||
| ENC003459 |  |
0.409 | D07MGA |  |
0.229 | ||
| ENC005841 |  |
0.391 | D0H6QU |  |
0.226 | ||
| ENC005842 |  |
0.391 | D00JRA |  |
0.223 | ||
| ENC003969 |  |
0.391 | D0F7CS |  |
0.219 | ||
| ENC004394 |  |
0.391 | D0WE3O |  |
0.219 | ||
| ENC002975 |  |
0.388 | D05MQK |  |
0.216 | ||
| ENC005856 |  |
0.388 | D02NSF |  |
0.214 | ||
| ENC005240 |  |
0.371 | D0P0RX |  |
0.213 | ||