NPs Basic Information
|
Name |
Integrasone B
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
(1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-octyl-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
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|
| SMILES |
CCCCCCCC[C@@H]1C2=C([C@H]([C@@H]3[C@H]([C@@H]2O)O3)O)C(=O)O1
|
|
| InChI |
InChI=1S/C16H24O5/c1-2-3-4-5-6-7-8-9-10-11(16(19)20-9)13(18)15-14(21-15)12(10)17/h9,12-15,17-18H,2-8H2,1H3/t9-,12-,13-,14+,15-/m1/s1
|
|
| InChIKey |
ADULMGULFKSLSO-LQHIQZRBSA-N
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|
| Synonyms |
Integrasone B
|
|
| CAS | NA | |
| PubChem CID | 102134878 | |
| 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: | 296.36 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.427 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.03 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.218 |
| Human Intestinal Absorption (HIA): | 0.127 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.757 | Plasma Protein Binding (PPB): | 94.55% |
| Volume Distribution (VD): | 2.006 | Fu: | 4.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.224 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.497 |
| CYP2C9-inhibitor: | 0.14 | CYP2C9-substrate: | 0.956 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.223 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 1.477 | Half-life (T1/2): | 0.218 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.306 |
| Drug-inuced Liver Injury (DILI): | 0.913 | AMES Toxicity: | 0.116 |
| Rat Oral Acute Toxicity: | 0.823 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.242 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.882 |
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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 | ||
| ENC004177 |  |
0.570 | D0XN8C |  |
0.326 | ||
| ENC004176 |  |
0.544 | D0I4DQ |  |
0.306 | ||
| ENC002066 |  |
0.473 | D09ANG |  |
0.279 | ||
| ENC004174 |  |
0.464 | D00CTS |  |
0.279 | ||
| ENC004175 |  |
0.464 | D09SRR |  |
0.276 | ||
| ENC002006 |  |
0.407 | D03ZJE |  |
0.269 | ||
| ENC002302 |  |
0.407 | D00HCQ |  |
0.257 | ||
| ENC004173 |  |
0.398 | D0H2YX |  |
0.257 | ||
| ENC002397 |  |
0.377 | D0V0IX |  |
0.252 | ||
| ENC002062 |  |
0.369 | D07UHS |  |
0.247 | ||