NPs Basic Information
|
Name |
Peniaphilone E
|
| Molecular Formula | C19H26O5 | |
| IUPAC Name* |
7,8-dihydroxy-3-(7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8,8a-dihydro-1H-isochromen-6-one
|
|
| SMILES |
CC(C=CC1=CC2=CC(=O)C(C)(O)C(O)C2CO1)=CC(C)CCO
|
|
| InChI |
InChI=1S/C19H26O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-10,13,16,18,20,22-23H,6-7,11H2,1-3H3/b5-4+,12-8+/t13-,16-,18+,19-/m0/s1
|
|
| InChIKey |
KVAHSFRJCBQVAW-VCKAUYHWSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 334.41 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.671 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.932 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0.233 | Pgp-substrate: | 0.617 |
| Human Intestinal Absorption (HIA): | 0.864 | 20% Bioavailability (F20%): | 0.932 |
| 30% Bioavailability (F30%): | 0.287 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 76.24% |
| Volume Distribution (VD): | 1.178 | Fu: | 23.35% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.852 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.08 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.069 |
| CYP3A4-inhibitor: | 0.134 | CYP3A4-substrate: | 0.794 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.216 | Half-life (T1/2): | 0.916 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.877 |
| Drug-inuced Liver Injury (DILI): | 0.652 | AMES Toxicity: | 0.277 |
| Rat Oral Acute Toxicity: | 0.652 | Maximum Recommended Daily Dose: | 0.981 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.499 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.905 |
——————————————————————————————————————————
*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 | ||
| ENC001884 |  |
0.814 | D04VIS |  |
0.209 | ||
| ENC005434 |  |
0.781 | D0E9KA |  |
0.205 | ||
| ENC005431 |  |
0.714 | D0C8HR |  |
0.200 | ||
| ENC004213 |  |
0.592 | D08PIQ |  |
0.200 | ||
| ENC001875 |  |
0.573 | D0F1EX |  |
0.197 | ||
| ENC005595 |  |
0.573 | D0IT2G |  |
0.197 | ||
| ENC005436 |  |
0.535 | D07DVK |  |
0.197 | ||
| ENC005435 |  |
0.535 | D03IKT |  |
0.197 | ||
| ENC005432 |  |
0.523 | D0CW1P |  |
0.197 | ||
| ENC001871 |  |
0.457 | D0S7WX |  |
0.196 | ||