12-O-Acetyl-16-O-Methylhyrtiolide
| Internal ID | 40a50a55-d665-4738-a150-77565affaec9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O6/c1-15(29)33-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(32-7)21-22(28(19,20)6)24(31)34-23(21)30/h16-20,24,31H,8-14H2,1-7H3/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1 |
| InChI Key | AAGQILLTUBPRPF-VCZKCASYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H42O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:68039 |
| CHEMBL479147 |
| Q27136531 |
| (1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl acetate |
| [(1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.5771 | 57.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7754 | 77.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7741 | 77.41% |
| P-glycoprotein inhibitior | + | 0.6305 | 63.05% |
| P-glycoprotein substrate | - | 0.7815 | 78.15% |
| CYP3A4 substrate | + | 0.7144 | 71.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.6422 | 64.22% |
| CYP2C9 inhibition | - | 0.7807 | 78.07% |
| CYP2C19 inhibition | - | 0.9007 | 90.07% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.5875 | 58.75% |
| CYP2C8 inhibition | - | 0.5834 | 58.34% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5385 | 53.85% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.5227 | 52.27% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4140 | 41.40% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7910 | 79.10% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | I | 0.3452 | 34.52% |
| Estrogen receptor binding | + | 0.8397 | 83.97% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.7672 | 76.72% |
| Aromatase binding | + | 0.7988 | 79.88% |
| PPAR gamma | + | 0.8257 | 82.57% |
| Honey bee toxicity | - | 0.7188 | 71.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.21% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.55% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.85% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.34% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.65% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.65% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.68% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.95% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.75% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.58% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.55% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.57% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11005253 |
| LOTUS | LTS0221625 |
| wikiData | Q27136531 |