NPs Basic Information
|
Name |
Peniaphilone C
|
| Molecular Formula | C19H25ClO5 | |
| IUPAC Name* |
5-chloro-7,8-dihydroxy-3-(7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8,8a-dihydro-1H-isochromen-6-one
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| SMILES |
CC(C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1)=CC(C)CCO
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| InChI |
InChI=1S/C19H25ClO5/c1-11(8-12(2)6-7-21)4-5-13-9-14-15(10-25-13)17(22)19(3,24)18(23)16(14)20/h4-5,8-9,12,15,17,21-22,24H,6-7,10H2,1-3H3/b5-4+,11-8+/t12-,15+,17+,19+/m0/s1
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|
| InChIKey |
DNFOKEVJUAZXRE-MCPDCSDXSA-N
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|
| Synonyms |
NA
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|
| 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: | 368.86 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.649 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.682 |
| Human Intestinal Absorption (HIA): | 0.727 | 20% Bioavailability (F20%): | 0.835 |
| 30% Bioavailability (F30%): | 0.094 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 91.59% |
| Volume Distribution (VD): | 2.206 | Fu: | 4.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.11 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.861 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.064 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.067 |
| CYP3A4-inhibitor: | 0.242 | CYP3A4-substrate: | 0.458 |
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ADMET: Excretion
| Clearance (CL): | 5.555 | Half-life (T1/2): | 0.859 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.393 |
| Drug-inuced Liver Injury (DILI): | 0.903 | AMES Toxicity: | 0.376 |
| Rat Oral Acute Toxicity: | 0.881 | Maximum Recommended Daily Dose: | 0.982 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.441 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC001875 |  |
0.819 | D0C8HR |  |
0.207 | ||
| ENC005595 |  |
0.753 | D04VIS |  |
0.205 | ||
| ENC005432 |  |
0.750 | D02GAC |  |
0.195 | ||
| ENC005433 |  |
0.714 | D0F1EX |  |
0.193 | ||
| ENC001877 |  |
0.616 | D07DVK |  |
0.193 | ||
| ENC001871 |  |
0.616 | D0S7WX |  |
0.192 | ||
| ENC005436 |  |
0.614 | D0E9KA |  |
0.192 | ||
| ENC005435 |  |
0.614 | D0R2KF |  |
0.192 | ||
| ENC005596 |  |
0.596 | D06AEO |  |
0.190 | ||
| ENC001884 |  |
0.573 | D08PIQ |  |
0.186 | ||