NPs Basic Information
|
Name |
Phomopene
|
| Molecular Formula | C10H18O3 | |
| IUPAC Name* |
(1S,2R,5R,6S)-5-(2-hydroxypropan-2-yl)-2-methyl-7-oxabicyclo[4.1.0]heptan-2-ol
|
|
| SMILES |
C[C@]1(CC[C@H]([C@H]2[C@@H]1O2)C(C)(C)O)O
|
|
| InChI |
InChI=1S/C10H18O3/c1-9(2,11)6-4-5-10(3,12)8-7(6)13-8/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10-/m1/s1
|
|
| InChIKey |
DRAPOCVWVCKZRC-CHIQAWFVSA-N
|
|
| Synonyms |
Phomopene
|
|
| CAS | NA | |
| PubChem CID | 139584698 | |
| 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: | 186.25 | ALogp: | 0.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.603 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.369 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.048 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.01 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 45.96% |
| Volume Distribution (VD): | 0.993 | Fu: | 53.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.384 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.756 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.109 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.206 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.156 | Half-life (T1/2): | 0.704 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.094 |
| Drug-inuced Liver Injury (DILI): | 0.068 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.257 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.233 | Carcinogencity: | 0.152 |
| Eye Corrosion: | 0.902 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.317 |
——————————————————————————————————————————
*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 | ||
| ENC002827 |  |
0.397 | D07QKN |  |
0.375 | ||
| ENC002289 |  |
0.397 | D0N6FH |  |
0.200 | ||
| ENC004622 |  |
0.386 | D04CSZ |  |
0.189 | ||
| ENC002249 |  |
0.386 | D0H1QY |  |
0.189 | ||
| ENC004617 |  |
0.386 | D02VPX |  |
0.188 | ||
| ENC002248 |  |
0.386 | D0U3GL |  |
0.188 | ||
| ENC004616 |  |
0.386 | D0K7LU |  |
0.186 | ||
| ENC005561 |  |
0.385 | D0G6AB |  |
0.185 | ||
| ENC004079 |  |
0.379 | D0T2PL |  |
0.184 | ||
| ENC004067 |  |
0.379 | D05BTM |  |
0.184 | ||