NPs Basic Information
|
Name |
Periconianone B
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid
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|
| SMILES |
C[C@@H]1C(=O)C=CC2=CC(=O)[C@@H](C[C@]12C)[C@@H](C)C(=O)O
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|
| InChI |
InChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,8-9,11H,7H2,1-3H3,(H,18,19)/t8-,9-,11+,15-/m1/s1
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|
| InChIKey |
KPMUWCKKPUHCGG-LIEMUPCESA-N
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|
| Synonyms |
Periconianone B; CHEMBL3753914
|
|
| CAS | NA | |
| PubChem CID | 102231299 | |
| ChEMBL ID | CHEMBL3753914 |
*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: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.83 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.061 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.047 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 85.75% |
| Volume Distribution (VD): | 0.318 | Fu: | 8.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.674 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.102 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.376 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.235 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.194 |
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ADMET: Excretion
| Clearance (CL): | 2.101 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.257 |
| Drug-inuced Liver Injury (DILI): | 0.726 | AMES Toxicity: | 0.65 |
| Rat Oral Acute Toxicity: | 0.236 | Maximum Recommended Daily Dose: | 0.12 |
| Skin Sensitization: | 0.233 | Carcinogencity: | 0.829 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.103 |
| Respiratory Toxicity: | 0.373 |
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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 | ||
| ENC003869 |  |
0.365 | D0I5DS |  |
0.255 | ||
| ENC003868 |  |
0.365 | D0F1UL |  |
0.253 | ||
| ENC001955 |  |
0.351 | D0K7LU |  |
0.238 | ||
| ENC002288 |  |
0.347 | D0IL7L |  |
0.235 | ||
| ENC003242 |  |
0.333 | D0P0HT |  |
0.232 | ||
| ENC005064 |  |
0.273 | D08PIQ |  |
0.230 | ||
| ENC005061 |  |
0.272 | D0D2TN |  |
0.230 | ||
| ENC001526 |  |
0.267 | D0CZ1Q |  |
0.230 | ||
| ENC004896 |  |
0.259 | D01CKY |  |
0.227 | ||
| ENC002774 |  |
0.258 | D0IT2G |  |
0.225 | ||