(3-Acetyloxy-3,9,13-trimethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
| Internal ID | 7faca49c-a341-4970-a960-07650f058191 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (3-acetyloxy-3,9,13-trimethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O6S/c1-9-11-21(29)33-27(7)14-10-13-25(5,34(8)30)16-20-23-22(24(27)31-20)19(17(2)3)12-15-26(23,6)32-18(4)28/h17,19-20,22-24H,9-16H2,1-8H3 |
| InChI Key | UECSYUNUKGMBSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O6S |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.30151036 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3-Acetyloxy-3,9,13-trimethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7701e4c0-8541-11ee-9a96-ef3872bab726.jpg "2D Structure of (3-Acetyloxy-3,9,13-trimethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.5532 | 55.32% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3562 | 35.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | + | 0.6660 | 66.60% |
| P-glycoprotein substrate | + | 0.5327 | 53.27% |
| CYP3A4 substrate | + | 0.6732 | 67.32% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.5458 | 54.58% |
| CYP2C9 inhibition | - | 0.7132 | 71.32% |
| CYP2C19 inhibition | - | 0.6243 | 62.43% |
| CYP2D6 inhibition | - | 0.9007 | 90.07% |
| CYP1A2 inhibition | - | 0.7295 | 72.95% |
| CYP2C8 inhibition | + | 0.5275 | 52.75% |
| CYP inhibitory promiscuity | - | 0.8826 | 88.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6404 | 64.04% |
| Carcinogenicity (trinary) | Non-required | 0.6856 | 68.56% |
| Eye corrosion | - | 0.9638 | 96.38% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.7821 | 78.21% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.6661 | 66.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6932 | 69.32% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8239 | 82.39% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4727 | 47.27% |
| Acute Oral Toxicity (c) | III | 0.5587 | 55.87% |
| Estrogen receptor binding | + | 0.7974 | 79.74% |
| Androgen receptor binding | + | 0.6541 | 65.41% |
| Thyroid receptor binding | + | 0.6146 | 61.46% |
| Glucocorticoid receptor binding | + | 0.7791 | 77.91% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6301 | 63.01% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 98.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.60% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.41% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.34% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.33% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.75% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.56% | 82.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.59% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.19% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.18% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.15% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.64% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.96% | 98.59% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.60% | 96.77% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.67% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.90% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.21% | 93.56% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.61% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75152958 |
| LOTUS | LTS0198919 |
| wikiData | Q105270799 |