NPs Basic Information
|
Name |
Bipolarisorokin J
|
| Molecular Formula | C19H28O4 | |
| IUPAC Name* |
methyl4-(6-formyl-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl)-2-hydroxybut-3-enoate
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|
| SMILES |
COC(=O)C(O)C=CC1C2C(C=O)=C(C)C1(C)CCC2C(C)C
|
|
| InChI |
InChI=1S/C19H28O4/c1-11(2)13-8-9-19(4)12(3)14(10-20)17(13)15(19)6-7-16(21)18(22)23-5/h6-7,10-11,13,15-17,21H,8-9H2,1-5H3/b7-6+/t13-,15+,16-,17-,19+/m1/s1
|
|
| InChIKey |
SPBKDDPBZSKMSN-RRKZJEQTSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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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: | 320.43 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.476 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0.327 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.839 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.146 | Plasma Protein Binding (PPB): | 91.04% |
| Volume Distribution (VD): | 0.623 | Fu: | 3.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.774 |
| CYP2C19-inhibitor: | 0.595 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.393 | CYP2C9-substrate: | 0.082 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.224 |
| CYP3A4-inhibitor: | 0.692 | CYP3A4-substrate: | 0.674 |
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ADMET: Excretion
| Clearance (CL): | 9.604 | Half-life (T1/2): | 0.213 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.264 | AMES Toxicity: | 0.139 |
| Rat Oral Acute Toxicity: | 0.145 | Maximum Recommended Daily Dose: | 0.264 |
| Skin Sensitization: | 0.615 | Carcinogencity: | 0.427 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.09 |
| Respiratory Toxicity: | 0.942 |
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*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 | ||
| ENC005680 |  |
0.803 | D04CSZ |  |
0.216 | ||
| ENC005679 |  |
0.746 | D0G8OC |  |
0.216 | ||
| ENC005686 |  |
0.701 | D06JPB |  |
0.216 | ||
| ENC005687 |  |
0.671 | D0N1TP |  |
0.212 | ||
| ENC003555 |  |
0.588 | D0G5CF |  |
0.212 | ||
| ENC005681 |  |
0.538 | D0ZI4H |  |
0.207 | ||
| ENC001779 |  |
0.536 | D04GJN |  |
0.206 | ||
| ENC005682 |  |
0.528 | D01CKY |  |
0.204 | ||
| ENC002278 |  |
0.421 | D0G3PI |  |
0.200 | ||
| ENC005456 |  |
0.310 | D00DKK |  |
0.200 | ||