NPs Basic Information
|
Name |
Acrostalidic acid
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(4aR,6aR,7S,10aR,10bS)-7,10a-dimethyl-2-oxo-1,4,4a,6a,8,9,10,10b-octahydrobenzo[f]isochromene-7-carboxylic acid
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|
| SMILES |
C[C@]12CCC[C@]([C@@H]1C=C[C@@H]3[C@@H]2CC(=O)OC3)(C)C(=O)O
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|
| InChI |
InChI=1S/C16H22O4/c1-15-6-3-7-16(2,14(18)19)12(15)5-4-10-9-20-13(17)8-11(10)15/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,19)/t10-,11-,12+,15+,16-/m0/s1
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|
| InChIKey |
QZDLOWBWMWAWPV-KSMPYDNASA-N
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|
| Synonyms |
Acrostalidic acid; 55374-11-3
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|
| CAS | NA | |
| PubChem CID | 23252180 | |
| 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: | 278.34 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.589 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.525 | MDCK Permeability: | 0.00003320 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.342 |
| 30% Bioavailability (F30%): | 0.293 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.275 | Plasma Protein Binding (PPB): | 40.67% |
| Volume Distribution (VD): | 0.363 | Fu: | 30.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.455 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.525 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.147 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.511 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 1.877 | Half-life (T1/2): | 0.811 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.108 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.223 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.454 | Carcinogencity: | 0.192 |
| Eye Corrosion: | 0.96 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.368 |
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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 | ||
| ENC002603 |  |
0.534 | D01CKY |  |
0.305 | ||
| ENC003162 |  |
0.436 | D0U3GL |  |
0.303 | ||
| ENC005922 |  |
0.392 | D0F1UL |  |
0.293 | ||
| ENC005256 |  |
0.388 | D00HWO |  |
0.272 | ||
| ENC003143 |  |
0.385 | D04GJN |  |
0.268 | ||
| ENC002170 |  |
0.378 | D0B4RU |  |
0.266 | ||
| ENC002902 |  |
0.375 | D07BSQ |  |
0.266 | ||
| ENC005547 |  |
0.375 | D06AEO |  |
0.260 | ||
| ENC003679 |  |
0.341 | D0C7JF |  |
0.258 | ||
| ENC001071 |  |
0.341 | D04SFH |  |
0.255 | ||