NPs Basic Information
|
Name |
beta-Agarofuran
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
(1S,6S,9R)-6,10,10-trimethyl-2-methylidene-11-oxatricyclo[7.2.1.01,6]dodecane
|
|
| SMILES |
C[C@@]12CCCC(=C)[C@@]13C[C@@H](CC2)C(O3)(C)C
|
|
| InChI |
InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h12H,1,5-10H2,2-4H3/t12-,14+,15+/m1/s1
|
|
| InChIKey |
XWTXUKLVEPDOQT-SNPRPXQTSA-N
|
|
| Synonyms |
beta-Agarofuran; 6040-08-0
|
|
| CAS | NA | |
| PubChem CID | 15558511 | |
| 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: | 220.35 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.668 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.078 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.308 | Plasma Protein Binding (PPB): | 83.53% |
| Volume Distribution (VD): | 1.328 | Fu: | 15.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.116 | CYP1A2-substrate: | 0.867 |
| CYP2C19-inhibitor: | 0.263 | CYP2C19-substrate: | 0.941 |
| CYP2C9-inhibitor: | 0.363 | CYP2C9-substrate: | 0.207 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.347 |
| CYP3A4-inhibitor: | 0.377 | CYP3A4-substrate: | 0.855 |
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ADMET: Excretion
| Clearance (CL): | 8.688 | Half-life (T1/2): | 0.18 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.806 |
| Drug-inuced Liver Injury (DILI): | 0.093 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.475 |
| Skin Sensitization: | 0.314 | Carcinogencity: | 0.636 |
| Eye Corrosion: | 0.246 | Eye Irritation: | 0.886 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC002074 |  |
0.600 | D0H1QY |  |
0.304 | ||
| ENC001810 |  |
0.544 | D0U3GL |  |
0.265 | ||
| ENC003049 |  |
0.544 | D0L2LS |  |
0.253 | ||
| ENC000085 |  |
0.423 | D0Z1XD |  |
0.250 | ||
| ENC005519 |  |
0.423 | D0Q6NZ |  |
0.236 | ||
| ENC003051 |  |
0.417 | D01JEU |  |
0.231 | ||
| ENC000588 |  |
0.371 | D08QKJ |  |
0.231 | ||
| ENC001322 |  |
0.359 | D04DJN |  |
0.226 | ||
| ENC002543 |  |
0.349 | D0V8HA |  |
0.226 | ||
| ENC002143 |  |
0.349 | D06IIB |  |
0.219 | ||