NPs Basic Information
|
Name |
Penicimonoterpene
|
| Molecular Formula | C12H20O5 | |
| IUPAC Name* |
(E)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid
|
|
| SMILES |
C/C(=C\CCC(C)(CC(=O)O)O)/COC(=O)C
|
|
| InChI |
InChI=1S/C12H20O5/c1-9(8-17-10(2)13)5-4-6-12(3,16)7-11(14)15/h5,16H,4,6-8H2,1-3H3,(H,14,15)/b9-5+
|
|
| InChIKey |
JOYLASSUVMVSGN-WEVVVXLNSA-N
|
|
| Synonyms |
Penicimonoterpene
|
|
| CAS | NA | |
| PubChem CID | 46908201 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 244.28 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.529 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.375 | MDCK Permeability: | 0.00012751 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.392 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.003 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.279 | Plasma Protein Binding (PPB): | 51.91% |
| Volume Distribution (VD): | 0.28 | Fu: | 69.43% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.085 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.086 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.082 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.262 | Half-life (T1/2): | 0.821 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.172 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.159 |
| Skin Sensitization: | 0.544 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.962 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.011 |
——————————————————————————————————————————
*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 | ||
| ENC005261 |  |
0.394 | D0W5BS |  |
0.279 | ||
| ENC005356 |  |
0.389 | D0Q6DX |  |
0.277 | ||
| ENC001811 |  |
0.352 | D07SJT |  |
0.262 | ||
| ENC001606 |  |
0.344 | D0Y4AW |  |
0.258 | ||
| ENC000314 |  |
0.344 | D05PLH |  |
0.247 | ||
| ENC003534 |  |
0.343 | D0Q9HF |  |
0.232 | ||
| ENC005933 |  |
0.338 | D02KBD |  |
0.232 | ||
| ENC000287 |  |
0.333 | D06VNK |  |
0.231 | ||
| ENC000319 |  |
0.328 | D05XQE |  |
0.224 | ||
| ENC001464 |  |
0.319 | D0Y7ZD |  |
0.218 | ||