NPs Basic Information
|
Name |
6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
|
| Molecular Formula | C13H18O4 | |
| IUPAC Name* |
6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
|
|
| SMILES |
CCCCCCC1C2C(C(=C)C(=O)O2)C(=O)O1
|
|
| InChI |
InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3
|
|
| InChIKey |
AENZSPQGLJVLND-UHFFFAOYSA-N
|
|
| Synonyms |
Sporothriolide; BS-1602
|
|
| CAS | NA | |
| PubChem CID | 21125957 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 238.28 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.42 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.733 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.069 | Plasma Protein Binding (PPB): | 97.54% |
| Volume Distribution (VD): | 1.014 | Fu: | 4.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.553 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.144 |
| CYP2C9-inhibitor: | 0.667 | CYP2C9-substrate: | 0.76 |
| CYP2D6-inhibitor: | 0.181 | CYP2D6-substrate: | 0.391 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.057 |
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ADMET: Excretion
| Clearance (CL): | 9.643 | Half-life (T1/2): | 0.622 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.748 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.048 |
| Rat Oral Acute Toxicity: | 0.881 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.775 | Carcinogencity: | 0.573 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.401 |
| Respiratory Toxicity: | 0.635 |
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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 | ||
| ENC003631 |  |
0.639 | D0I4DQ |  |
0.247 | ||
| ENC003844 |  |
0.388 | D03ZJE |  |
0.247 | ||
| ENC004060 |  |
0.388 | D0A2AJ |  |
0.244 | ||
| ENC003233 |  |
0.377 | D00CTS |  |
0.235 | ||
| ENC002066 |  |
0.347 | D0XN8C |  |
0.233 | ||
| ENC004061 |  |
0.339 | D0T9TJ |  |
0.229 | ||
| ENC005831 |  |
0.338 | D0O3AB |  |
0.225 | ||
| ENC004678 |  |
0.328 | D00HCQ |  |
0.223 | ||
| ENC002006 |  |
0.325 | D0L7AS |  |
0.222 | ||
| ENC005454 |  |
0.315 | D09ANG |  |
0.222 | ||