NPs Basic Information
|
Name |
helicascolide F
|
| Molecular Formula | C13H22O3 | |
| IUPAC Name* |
6-but-2-en-2-yl-4-methoxy-3,3,5-trimethyloxan-2-one
|
|
| SMILES |
CC=C(C)C1OC(=O)C(C)(C)C(OC)C1C
|
|
| InChI |
InChI=1S/C13H22O3/c1-7-8(2)10-9(3)11(15-6)13(4,5)12(14)16-10/h7,9-11H,1-6H3/b8-7+/t9-,10-,11-/m0/s1
|
|
| InChIKey |
VLNNPFJBEPGLFW-ZYUZMEKTSA-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: | 226.32 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.535 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.507 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.605 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.169 |
| 30% Bioavailability (F30%): | 0.875 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.482 | Plasma Protein Binding (PPB): | 85.51% |
| Volume Distribution (VD): | 1.177 | Fu: | 12.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.23 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.914 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.084 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.456 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.395 |
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ADMET: Excretion
| Clearance (CL): | 10.337 | Half-life (T1/2): | 0.086 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.373 |
| Drug-inuced Liver Injury (DILI): | 0.575 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.048 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.079 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC001853 |  |
0.681 | D0E9KA |  |
0.218 | ||
| ENC005783 |  |
0.250 | D0W2EK |  |
0.195 | ||
| ENC002272 |  |
0.246 | D08BYK |  |
0.186 | ||
| ENC005574 |  |
0.245 | D0K7LU |  |
0.184 | ||
| ENC005032 |  |
0.244 | D0G6AB |  |
0.184 | ||
| ENC004533 |  |
0.240 | D0H2MO |  |
0.183 | ||
| ENC004901 |  |
0.240 | D0U4VT |  |
0.179 | ||
| ENC005575 |  |
0.240 | D0Q0PR |  |
0.176 | ||
| ENC001166 |  |
0.238 | D04SFH |  |
0.172 | ||
| ENC001650 |  |
0.238 | D0I2SD |  |
0.172 | ||