NPs Basic Information
|
Name |
Bipolarisorokin L
|
| Molecular Formula | C18H26O4 | |
| IUPAC Name* |
4-(6-formyl-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl)-2-hydroxybut-3-enoicacid
|
|
| SMILES |
CC1=C(C=O)C2C(C(C)C)CCC1(C)C2C=CC(O)C(=O)O
|
|
| InChI |
InChI=1S/C18H26O4/c1-10(2)12-7-8-18(4)11(3)13(9-19)16(12)14(18)5-6-15(20)17(21)22/h5-6,9-10,12,14-16,20H,7-8H2,1-4H3,(H,21,22)/b6-5+/t12-,14+,15-,16-,18+/m1/s1
|
|
| InChIKey |
CEFWYFSNSFWYIX-FWLKIYMFSA-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: | 306.4 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.956 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.036 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 90.24% |
| Volume Distribution (VD): | 0.334 | Fu: | 3.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.569 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.701 |
| CYP2C9-inhibitor: | 0.105 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.191 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.332 |
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ADMET: Excretion
| Clearance (CL): | 2.806 | Half-life (T1/2): | 0.472 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.196 |
| Drug-inuced Liver Injury (DILI): | 0.315 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.266 | Maximum Recommended Daily Dose: | 0.13 |
| Skin Sensitization: | 0.207 | Carcinogencity: | 0.512 |
| Eye Corrosion: | 0.052 | Eye Irritation: | 0.107 |
| Respiratory Toxicity: | 0.912 |
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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 | ||
| ENC005678 |  |
0.803 | D01CKY |  |
0.233 | ||
| ENC005686 |  |
0.762 | D04CSZ |  |
0.225 | ||
| ENC005687 |  |
0.676 | D0N1TP |  |
0.217 | ||
| ENC003555 |  |
0.641 | D0G5CF |  |
0.217 | ||
| ENC005679 |  |
0.635 | D05ZTH |  |
0.215 | ||
| ENC001779 |  |
0.561 | D04GJN |  |
0.212 | ||
| ENC005682 |  |
0.514 | D0N3NO |  |
0.211 | ||
| ENC005681 |  |
0.495 | D06JPB |  |
0.211 | ||
| ENC002278 |  |
0.479 | D0G8OC |  |
0.211 | ||
| ENC004664 |  |
0.329 | D02IIW |  |
0.209 | ||