2,5,8-Trihydroxy-4-(3-hydroxypropanoyl)-4,7-dimethyl-3-undecan-2-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
| Internal ID | 8f1fbe57-a5e9-46dd-b930-b0f54d98b90b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 2,5,8-trihydroxy-4-(3-hydroxypropanoyl)-4,7-dimethyl-3-undecan-2-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44O6/c1-5-6-7-8-9-10-11-12-16(2)21-25(32)24(31)20-22(18(28)15-17(3)23(20)30)26(21,4)19(29)13-14-27/h16-18,20,22-23,27-28,30,32H,5-15H2,1-4H3 |
| InChI Key | IWEABBUPFKGXLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O6 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.6544 | 65.44% |
| Blood Brain Barrier | + | 0.7623 | 76.23% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8067 | 80.67% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5012 | 50.12% |
| BSEP inhibitior | - | 0.7601 | 76.01% |
| P-glycoprotein inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein substrate | + | 0.6110 | 61.10% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | + | 0.6302 | 63.02% |
| CYP2C9 inhibition | - | 0.8810 | 88.10% |
| CYP2C19 inhibition | - | 0.8925 | 89.25% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.9143 | 91.43% |
| CYP2C8 inhibition | - | 0.7228 | 72.28% |
| CYP inhibitory promiscuity | - | 0.8990 | 89.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6809 | 68.09% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | + | 0.6099 | 60.99% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.8578 | 85.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5968 | 59.68% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5599 | 55.99% |
| skin sensitisation | - | 0.9006 | 90.06% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8947 | 89.47% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5095 | 50.95% |
| Acute Oral Toxicity (c) | III | 0.6752 | 67.52% |
| Estrogen receptor binding | + | 0.5383 | 53.83% |
| Androgen receptor binding | + | 0.6364 | 63.64% |
| Thyroid receptor binding | - | 0.5628 | 56.28% |
| Glucocorticoid receptor binding | + | 0.6786 | 67.86% |
| Aromatase binding | + | 0.6029 | 60.29% |
| PPAR gamma | + | 0.5364 | 53.64% |
| Honey bee toxicity | - | 0.9132 | 91.32% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5993 | 59.93% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.30% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.00% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.36% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.18% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.75% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.07% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.69% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.47% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.31% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.87% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.22% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.65% | 96.90% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.48% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.21% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.88% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.52% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.17% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.03% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.41% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.43% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162969056 |
| LOTUS | LTS0253381 |
| wikiData | Q104169191 |