NPs Basic Information
|
Name |
Periconianone A
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
(1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione
|
|
| SMILES |
C[C@@H]1[C@H]([C@@]2(C(=O)C=CC3=CC(=O)[C@]1(C[C@@]32C)O)C)O
|
|
| InChI |
InChI=1S/C15H18O4/c1-8-12(18)14(3)10(16)5-4-9-6-11(17)15(8,19)7-13(9,14)2/h4-6,8,12,18-19H,7H2,1-3H3/t8-,12-,13+,14+,15-/m1/s1
|
|
| InChIKey |
MSRGDMDGTXGRPI-LXGAMWPLSA-N
|
|
| Synonyms |
Periconianone A; CHEMBL3751873
|
|
| CAS | NA | |
| PubChem CID | 102231298 | |
| ChEMBL ID | CHEMBL3751873 |
*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: | 262.3 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.687 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.049 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.595 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.845 | Plasma Protein Binding (PPB): | 67.97% |
| Volume Distribution (VD): | 0.584 | Fu: | 29.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.962 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.835 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.086 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.538 |
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ADMET: Excretion
| Clearance (CL): | 2.014 | Half-life (T1/2): | 0.611 |
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ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.469 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.381 |
| Rat Oral Acute Toxicity: | 0.935 | Maximum Recommended Daily Dose: | 0.913 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.465 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.467 |
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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 | ||
| ENC004208 |  |
0.347 | D0I5DS |  |
0.281 | ||
| ENC003868 |  |
0.347 | D0P0HT |  |
0.271 | ||
| ENC003869 |  |
0.347 | D08PIQ |  |
0.268 | ||
| ENC003243 |  |
0.333 | D0CW1P |  |
0.263 | ||
| ENC002288 |  |
0.329 | D0F1EX |  |
0.263 | ||
| ENC004966 |  |
0.317 | D0FL5V |  |
0.263 | ||
| ENC004965 |  |
0.317 | D03HYX |  |
0.263 | ||
| ENC001955 |  |
0.316 | D07DVK |  |
0.263 | ||
| ENC004209 |  |
0.311 | D03IKT |  |
0.263 | ||
| ENC003323 |  |
0.294 | D0IT2G |  |
0.263 | ||