NPs Basic Information
|
Name |
diaporpenoid C
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
9-hydroxy-1,5,8,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-5-carboxylicacid
|
|
| SMILES |
CC1=CCC(C)(C(=O)O)C=CCC2(C)OC2(C)CC1O
|
|
| InChI |
InChI=1S/C16H24O4/c1-11-6-9-14(2,13(18)19)7-5-8-15(3)16(4,20-15)10-12(11)17/h5-7,12,17H,8-10H2,1-4H3,(H,18,19)/b7-5-,11-6-/t12-,14+,15-,16-/m1/s1
|
|
| InChIKey |
INKJQTWEXWQMBG-NDYPVWDESA-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: | 280.36 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.57 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.325 | MDCK Permeability: | 0.00002770 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.102 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.036 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.528 | Plasma Protein Binding (PPB): | 78.02% |
| Volume Distribution (VD): | 0.497 | Fu: | 25.07% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.836 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.454 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.488 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.68 | Half-life (T1/2): | 0.724 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.302 |
| Drug-inuced Liver Injury (DILI): | 0.009 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.09 | Carcinogencity: | 0.491 |
| Eye Corrosion: | 0.826 | Eye Irritation: | 0.416 |
| Respiratory Toxicity: | 0.181 |
——————————————————————————————————————————
*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 | ||
| ENC001963 |  |
0.348 | D02JNM |  |
0.262 | ||
| ENC004936 |  |
0.348 | D02QJH |  |
0.252 | ||
| ENC004899 |  |
0.333 | D0P0HT |  |
0.250 | ||
| ENC004663 |  |
0.325 | D0D2TN |  |
0.248 | ||
| ENC004898 |  |
0.321 | D0A2AJ |  |
0.241 | ||
| ENC004662 |  |
0.316 | D08PIQ |  |
0.235 | ||
| ENC004826 |  |
0.307 | D0CZ1Q |  |
0.235 | ||
| ENC004827 |  |
0.307 | D00GOS |  |
0.231 | ||
| ENC002143 |  |
0.306 | D0CW1P |  |
0.231 | ||
| ENC001080 |  |
0.306 | D03HYX |  |
0.231 | ||