NPs Basic Information
|
Name |
Euryfuran
|
| Molecular Formula | C15H22O | |
| IUPAC Name* |
(5aR,9aR)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran
|
|
| SMILES |
C[C@@]12CCCC([C@H]1CCC3=COC=C23)(C)C
|
|
| InChI |
InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15+/m1/s1
|
|
| InChIKey |
MPZXOTRFHATPCS-HIFRSBDPSA-N
|
|
| Synonyms |
Euryfuran; 79895-94-6; (-)-Euryfuran; (?)-Euryfuran; Naphtho(1,2-c)furan, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, (5aR,9aR)-; CHEMBL491192; DTXSID10229947
|
|
| CAS | 79895-94-6 | |
| PubChem CID | 157588 | |
| ChEMBL ID | CHEMBL491192 |
*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: | 218.33 | ALogp: | 5.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 13.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.107 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.111 | Plasma Protein Binding (PPB): | 97.24% |
| Volume Distribution (VD): | 2.154 | Fu: | 2.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.347 | CYP1A2-substrate: | 0.824 |
| CYP2C19-inhibitor: | 0.558 | CYP2C19-substrate: | 0.677 |
| CYP2C9-inhibitor: | 0.323 | CYP2C9-substrate: | 0.712 |
| CYP2D6-inhibitor: | 0.759 | CYP2D6-substrate: | 0.906 |
| CYP3A4-inhibitor: | 0.175 | CYP3A4-substrate: | 0.239 |
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ADMET: Excretion
| Clearance (CL): | 7.781 | Half-life (T1/2): | 0.198 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.798 |
| Skin Sensitization: | 0.254 | Carcinogencity: | 0.761 |
| Eye Corrosion: | 0.293 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC005235 |  |
0.614 | D01CKY |  |
0.373 | ||
| ENC002492 |  |
0.462 | D0P6VV |  |
0.263 | ||
| ENC000956 |  |
0.419 | D0Z1XD |  |
0.262 | ||
| ENC001075 |  |
0.394 | D0H1QY |  |
0.254 | ||
| ENC002921 |  |
0.385 | D0F1UL |  |
0.253 | ||
| ENC001070 |  |
0.370 | D09IPV |  |
0.247 | ||
| ENC002543 |  |
0.365 | D04GJN |  |
0.242 | ||
| ENC002491 |  |
0.365 | D0G8BV |  |
0.239 | ||
| ENC001452 |  |
0.362 | D07BSQ |  |
0.239 | ||
| ENC003350 |  |
0.357 | D0K0EK |  |
0.238 | ||