NPs Basic Information
|
Name |
peniorcinol C
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
5-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-5-(hydroxymethyl)-4-methylidenecyclopent-2-en-1-one
|
|
| SMILES |
C=C1C=CC(=O)C1(CO)Cc1c(C)cc(O)cc1OC
|
|
| InChI |
InChI=1S/C16H18O4/c1-10-6-12(18)7-14(20-3)13(10)8-16(9-17)11(2)4-5-15(16)19/h4-7,17-18H,2,8-9H2,1,3H3/t16-/m0/s1
|
|
| InChIKey |
JJYLYPHXGDMRHB-INIZCTEOSA-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: | 274.32 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.885 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 88.00% |
| Volume Distribution (VD): | 0.749 | Fu: | 13.80% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.416 | CYP1A2-substrate: | 0.833 |
| CYP2C19-inhibitor: | 0.192 | CYP2C19-substrate: | 0.846 |
| CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.81 |
| CYP2D6-inhibitor: | 0.066 | CYP2D6-substrate: | 0.773 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.637 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.576 | Half-life (T1/2): | 0.855 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.271 |
| Drug-inuced Liver Injury (DILI): | 0.344 | AMES Toxicity: | 0.346 |
| Rat Oral Acute Toxicity: | 0.592 | Maximum Recommended Daily Dose: | 0.428 |
| Skin Sensitization: | 0.279 | Carcinogencity: | 0.852 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.132 |
| Respiratory Toxicity: | 0.966 |
——————————————————————————————————————————
*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 | ||
| ENC003285 |  |
0.468 | D07MGA |  |
0.278 | ||
| ENC005028 |  |
0.421 | D0J4IX |  |
0.275 | ||
| ENC005027 |  |
0.398 | D04UTT |  |
0.245 | ||
| ENC002285 |  |
0.387 | D06GCK |  |
0.242 | ||
| ENC003379 |  |
0.386 | D0Q9ON |  |
0.240 | ||
| ENC006014 |  |
0.377 | D0E9CD |  |
0.235 | ||
| ENC004732 |  |
0.370 | D0QD1G |  |
0.232 | ||
| ENC002207 |  |
0.370 | D0D0YM |  |
0.223 | ||
| ENC003863 |  |
0.350 | D0AZ8C |  |
0.216 | ||
| ENC005123 |  |
0.350 | D05CKR |  |
0.214 | ||