(1-Acetyloxy-3-hydroxypropan-2-yl) 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
| Internal ID | 86b35ab1-b59a-431f-8c59-4b8c767e2695 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1-acetyloxy-3-hydroxypropan-2-yl) 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC(C)CC(=O)OC(CO)COC(=O)C |
| SMILES (Isomeric) | CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC(C)CC(=O)OC(CO)COC(=O)C |
| InChI | InChI=1S/C25H42O5/c1-17(14-23(28)30-20(15-26)16-29-19(3)27)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,26H,7-16H2,1-6H3 |
| InChI Key | YCJLWITVGQBQCL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42O5 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.5556 | 55.56% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8326 | 83.26% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.8030 | 80.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | + | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | - | 0.4516 | 45.16% |
| P-glycoprotein substrate | - | 0.5661 | 56.61% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7278 | 72.78% |
| CYP2C9 inhibition | - | 0.7168 | 71.68% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.8610 | 86.10% |
| CYP2C8 inhibition | - | 0.5593 | 55.93% |
| CYP inhibitory promiscuity | - | 0.8490 | 84.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8015 | 80.15% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6967 | 69.67% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6518 | 65.18% |
| skin sensitisation | - | 0.7629 | 76.29% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5913 | 59.13% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6330 | 63.30% |
| Acute Oral Toxicity (c) | III | 0.5265 | 52.65% |
| Estrogen receptor binding | + | 0.6923 | 69.23% |
| Androgen receptor binding | + | 0.5754 | 57.54% |
| Thyroid receptor binding | + | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | + | 0.6486 | 64.86% |
| Aromatase binding | - | 0.5192 | 51.92% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.86% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.33% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.08% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.24% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.11% | 93.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.07% | 92.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.59% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.27% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.88% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.91% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.34% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.71% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837576 |
| LOTUS | LTS0058193 |
| wikiData | Q105346326 |