NPs Basic Information
|
Name |
5R-isoaustinone
|
| Molecular Formula | C25H30O6 | |
| IUPAC Name* |
11-hydroxy-2,2',2',6,9,12-hexamethyl-15-methylidenespiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,3'-pyran]-6',10,14-trione
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| SMILES |
C=C1C2(C)CC3=C(C)C4(C=CC(=O)OC4(C)C)CCC3(C)C13C(=O)OC(C)C3(O)C2=O
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| InChI |
InChI=1S/C25H30O6/c1-13-16-12-21(6)14(2)24(19(28)30-15(3)25(24,29)18(21)27)22(16,7)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15,29H,2,10-12H2,1,3-7H3/t15-,21-,22+,23+,24+,25-/m0/s1
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| InChIKey |
HBOLBAIAIDNJPE-ZKXIIJRUSA-N
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| Synonyms |
NA
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| 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: | 426.51 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 31 | QED Weighted: | 0.466 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.208 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0.737 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.158 | 20% Bioavailability (F20%): | 0.929 |
| 30% Bioavailability (F30%): | 0.061 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 84.44% |
| Volume Distribution (VD): | 2.099 | Fu: | 15.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.981 |
| CYP2C19-inhibitor: | 0.202 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.134 | CYP2C9-substrate: | 0.057 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.023 |
| CYP3A4-inhibitor: | 0.885 | CYP3A4-substrate: | 0.951 |
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ADMET: Excretion
| Clearance (CL): | 3.309 | Half-life (T1/2): | 0.025 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.559 |
| Drug-inuced Liver Injury (DILI): | 0.804 | AMES Toxicity: | 0.913 |
| Rat Oral Acute Toxicity: | 0.16 | Maximum Recommended Daily Dose: | 0.104 |
| Skin Sensitization: | 0.005 | Carcinogencity: | 0.942 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.387 |
| Respiratory Toxicity: | 0.924 |
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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 | ||
 |
D0K7LU |  |
0.236 | ||||
|
D0I5DS |  |
0.220 | ||||
|
D0G6AB |  |
0.220 | ||||
|
D0N0RU |  |
0.216 | ||||
|
D0IL7L |  |
0.214 | ||||
|
D03ZZK |  |
0.214 | ||||
|
D0P0HT |  |
0.213 | ||||
|
D0D2VS |  |
0.212 | ||||
|
D04GJN |  |
0.210 | ||||
|
D02QJH |  |
0.209 | ||||