NPs Basic Information
|
Name |
Penicixanthene A
|
| Molecular Formula | C16H14O3 | |
| IUPAC Name* |
(1R,15S)-15-methyl-8,14-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-3-ol
|
|
| SMILES |
C[C@H]1C[C@@H]2C3=C(C=CC=C3OC4=C2C(=CC=C4)O1)O
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|
| InChI |
InChI=1S/C16H14O3/c1-9-8-10-15-11(17)4-2-5-12(15)19-14-7-3-6-13(18-9)16(10)14/h2-7,9-10,17H,8H2,1H3/t9-,10+/m0/s1
|
|
| InChIKey |
LOHDYUTXMZSHBK-VHSXEESVSA-N
|
|
| Synonyms |
Penicixanthene A
|
|
| CAS | NA | |
| PubChem CID | 146683106 | |
| 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: | 254.28 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.753 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.235 | Plasma Protein Binding (PPB): | 98.36% |
| Volume Distribution (VD): | 0.671 | Fu: | 1.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.781 | CYP1A2-substrate: | 0.83 |
| CYP2C19-inhibitor: | 0.942 | CYP2C19-substrate: | 0.849 |
| CYP2C9-inhibitor: | 0.847 | CYP2C9-substrate: | 0.985 |
| CYP2D6-inhibitor: | 0.65 | CYP2D6-substrate: | 0.888 |
| CYP3A4-inhibitor: | 0.596 | CYP3A4-substrate: | 0.798 |
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ADMET: Excretion
| Clearance (CL): | 5.348 | Half-life (T1/2): | 0.399 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.703 | AMES Toxicity: | 0.801 |
| Rat Oral Acute Toxicity: | 0.885 | Maximum Recommended Daily Dose: | 0.987 |
| Skin Sensitization: | 0.481 | Carcinogencity: | 0.593 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.871 |
| Respiratory Toxicity: | 0.927 |
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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 | ||
| ENC004837 |  |
0.493 | D00JRA |  |
0.314 | ||
| ENC003459 |  |
0.492 | D0H6QU |  |
0.273 | ||
| ENC004795 |  |
0.492 | D0U5OE |  |
0.271 | ||
| ENC002689 |  |
0.469 | D09IOI |  |
0.263 | ||
| ENC005240 |  |
0.469 | D06TJJ |  |
0.257 | ||
| ENC004395 |  |
0.419 | D02FCQ |  |
0.253 | ||
| ENC005842 |  |
0.382 | D0JY5S |  |
0.248 | ||
| ENC005841 |  |
0.382 | D0K0TC |  |
0.244 | ||
| ENC004394 |  |
0.382 | D09OQV |  |
0.240 | ||
| ENC003969 |  |
0.382 | D0W6KM |  |
0.239 | ||