NPs Basic Information
|
Name |
Bipolarisorokin K
|
| Molecular Formula | C19H28O5 | |
| IUPAC Name* |
8-(3-hydroxy-4-methoxy-4-oxobut-1-enyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carboxylicacid
|
|
| SMILES |
COC(=O)C(O)C=CC1C2C(C(=O)O)=C(C)C1(C)CCC2C(C)C
|
|
| InChI |
InChI=1S/C19H28O5/c1-10(2)12-8-9-19(4)11(3)15(17(21)22)16(12)13(19)6-7-14(20)18(23)24-5/h6-7,10,12-14,16,20H,8-9H2,1-5H3,(H,21,22)/b7-6+/t12-,13+,14-,16+,19+/m1/s1
|
|
| InChIKey |
CJNBWUFCWNSWRD-KGZRXOCJSA-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: | 336.43 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.592 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.853 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.684 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.865 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 93.69% |
| Volume Distribution (VD): | 0.318 | Fu: | 3.15% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.852 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.754 |
| CYP2C9-inhibitor: | 0.343 | CYP2C9-substrate: | 0.377 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.097 | CYP3A4-substrate: | 0.472 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.619 | Half-life (T1/2): | 0.364 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.223 |
| Drug-inuced Liver Injury (DILI): | 0.795 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.122 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.075 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.044 |
| Respiratory Toxicity: | 0.76 |
——————————————————————————————————————————
*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 | ||
| ENC005678 |  |
0.746 | D0ZI4H |  |
0.235 | ||
| ENC005680 |  |
0.635 | D01CKY |  |
0.222 | ||
| ENC002278 |  |
0.549 | D0O5FY |  |
0.222 | ||
| ENC005682 |  |
0.532 | D0S8LV |  |
0.214 | ||
| ENC005686 |  |
0.526 | D04CSZ |  |
0.211 | ||
| ENC005687 |  |
0.488 | D02IIW |  |
0.211 | ||
| ENC003555 |  |
0.467 | D0G5CF |  |
0.208 | ||
| ENC005681 |  |
0.422 | D0N1TP |  |
0.208 | ||
| ENC001779 |  |
0.403 | D0G3PI |  |
0.208 | ||
| ENC004919 |  |
0.323 | D02DGU |  |
0.208 | ||