NPs Basic Information
|
Name |
bipolarisorokin H
|
| Molecular Formula | C17H24O3 | |
| IUPAC Name* |
3-(6-formyl-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl)prop-2-enoicacid
|
|
| SMILES |
CC1=C(C=O)C2C(C(C)C)CCC1(C)C2C=CC(=O)O
|
|
| InChI |
InChI=1S/C17H24O3/c1-10(2)12-7-8-17(4)11(3)13(9-18)16(12)14(17)5-6-15(19)20/h5-6,9-10,12,14,16H,7-8H2,1-4H3,(H,19,20)/b6-5+/t12-,14+,16-,17+/m1/s1
|
|
| InChIKey |
AWHMDLAWUMJQNJ-FRBCAHLNSA-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: | 276.38 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.618 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.954 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.33 | Plasma Protein Binding (PPB): | 90.42% |
| Volume Distribution (VD): | 0.509 | Fu: | 4.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.351 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.879 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.962 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.131 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.366 |
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ADMET: Excretion
| Clearance (CL): | 5.004 | Half-life (T1/2): | 0.596 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.069 |
| Drug-inuced Liver Injury (DILI): | 0.511 | AMES Toxicity: | 0.034 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.062 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.88 |
| Eye Corrosion: | 0.65 | Eye Irritation: | 0.126 |
| Respiratory Toxicity: | 0.984 |
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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 | ||
| ENC005687 |  |
0.787 | D0G3PI |  |
0.244 | ||
| ENC005680 |  |
0.762 | D00DKK |  |
0.244 | ||
| ENC005678 |  |
0.701 | D02DGU |  |
0.244 | ||
| ENC003555 |  |
0.695 | D04CSZ |  |
0.242 | ||
| ENC001779 |  |
0.607 | D01CKY |  |
0.232 | ||
| ENC005679 |  |
0.526 | D04GJN |  |
0.222 | ||
| ENC002278 |  |
0.493 | D0FG6M |  |
0.210 | ||
| ENC005682 |  |
0.440 | D0I2SD |  |
0.210 | ||
| ENC005681 |  |
0.435 | D04SFH |  |
0.210 | ||
| ENC005928 |  |
0.342 | D0N3NO |  |
0.210 | ||