NPs Basic Information
|
Name |
bipolarisorokin G
|
| Molecular Formula | C19H28O2 | |
| IUPAC Name* |
1,7-dimethyl-8-(3-oxopent-1-enyl)-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
|
|
| SMILES |
CCC(=O)C=CC1C2C(C=O)=C(C)C1(C)CCC2C(C)C
|
|
| InChI |
InChI=1S/C19H28O2/c1-6-14(21)7-8-17-18-15(12(2)3)9-10-19(17,5)13(4)16(18)11-20/h7-8,11-12,15,17-18H,6,9-10H2,1-5H3/b8-7+/t15-,17+,18-,19+/m1/s1
|
|
| InChIKey |
TYUKFHGHGJXJRB-WIALRNGSSA-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: | 288.43 | ALogp: | 4.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.533 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.609 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.012 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.306 | Plasma Protein Binding (PPB): | 96.02% |
| Volume Distribution (VD): | 0.947 | Fu: | 2.19% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.409 |
| CYP2C19-inhibitor: | 0.293 | CYP2C19-substrate: | 0.926 |
| CYP2C9-inhibitor: | 0.221 | CYP2C9-substrate: | 0.077 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.735 | CYP3A4-substrate: | 0.816 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.645 | Half-life (T1/2): | 0.214 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.204 |
| Drug-inuced Liver Injury (DILI): | 0.159 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.748 | Maximum Recommended Daily Dose: | 0.89 |
| Skin Sensitization: | 0.404 | Carcinogencity: | 0.896 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.98 |
——————————————————————————————————————————
*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 | ||
| ENC005686 |  |
0.787 | D04CSZ |  |
0.214 | ||
| ENC005680 |  |
0.676 | D0G3PI |  |
0.211 | ||
| ENC005678 |  |
0.671 | D00DKK |  |
0.211 | ||
| ENC003555 |  |
0.609 | D02DGU |  |
0.211 | ||
| ENC001779 |  |
0.578 | D0D2TN |  |
0.206 | ||
| ENC005679 |  |
0.488 | D04GJN |  |
0.204 | ||
| ENC002278 |  |
0.451 | D0S7WX |  |
0.202 | ||
| ENC005681 |  |
0.436 | D01CKY |  |
0.202 | ||
| ENC005682 |  |
0.429 | D09NNA |  |
0.196 | ||
| ENC005928 |  |
0.312 | D0F2AK |  |
0.194 | ||