NPs Basic Information
|
Name |
Peniaphilone D
|
| Molecular Formula | C19H25ClO5 | |
| IUPAC Name* |
5-chloro-7,8-dihydroxy-3-(6-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8,8a-dihydro-1H-isochromen-6-one
|
|
| SMILES |
CC(C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1)=CC(C)C(C)O
|
|
| InChI |
InChI=1S/C19H25ClO5/c1-10(7-11(2)12(3)21)5-6-13-8-14-15(9-25-13)17(22)19(4,24)18(23)16(14)20/h5-8,11-12,15,17,21-22,24H,9H2,1-4H3/b6-5+,10-7+/t11-,12+,15-,17-,19-/m1/s1
|
|
| InChIKey |
SSPVITQQSRZPBQ-BSJJBTNHSA-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: | 368.86 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.664 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.921 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.912 |
| Human Intestinal Absorption (HIA): | 0.711 | 20% Bioavailability (F20%): | 0.564 |
| 30% Bioavailability (F30%): | 0.141 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 92.59% |
| Volume Distribution (VD): | 2.463 | Fu: | 3.27% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.882 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.071 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.544 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.253 | Half-life (T1/2): | 0.815 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.224 |
| Drug-inuced Liver Injury (DILI): | 0.893 | AMES Toxicity: | 0.201 |
| Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.975 |
| Skin Sensitization: | 0.854 | Carcinogencity: | 0.449 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.975 |
——————————————————————————————————————————
*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 |  |
0.781 | D04ATM |  |
0.195 | ||
| ENC005431 |  |
0.750 | D06AEO |  |
0.191 | ||
| ENC003435 |  |
0.614 | D00DKK |  |
0.190 | ||
| ENC005437 |  |
0.610 | D0G3PI |  |
0.190 | ||
| ENC001877 |  |
0.586 | D02DGU |  |
0.190 | ||
| ENC001871 |  |
0.586 | D0C8HR |  |
0.189 | ||
| ENC005595 |  |
0.584 | D0R6RC |  |
0.188 | ||
| ENC001884 |  |
0.542 | D0H6VY |  |
0.186 | ||
| ENC005433 |  |
0.523 | D0G5CF |  |
0.184 | ||
| ENC005596 |  |
0.520 | D08SVH |  |
0.184 | ||