(5,7-dihydroxy-2,4-dimethylideneheptyl) 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate
| Internal ID | c7f05409-8bcd-4817-a8f3-ecfed392e114 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (5,7-dihydroxy-2,4-dimethylideneheptyl) 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H82O15/c1-31-26-43(66-53(28-31)44(57)14-13-39(65-53)29-50(8,60)49(59)61-30-32(2)25-35(5)40(55)18-23-54)33(3)11-12-38-16-21-52(64-38)22-17-42-48(68-52)45(58)37(7)47(63-42)41(56)27-36(6)46-34(4)15-20-51(67-46)19-9-10-24-62-51/h11-12,28,33-34,36,38-48,54-58,60H,2,5,7,9-10,13-27,29-30H2,1,3-4,6,8H3 |
| InChI Key | LHZQQOYRHSDRDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H82O15 |
| Molecular Weight | 959.20 g/mol |
| Exact Mass | 958.56537190 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.92 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (5,7-dihydroxy-2,4-dimethylideneheptyl) 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/24a26e80-862c-11ee-93a1-d7b732c4ffb8.jpg "2D Structure of (5,7-dihydroxy-2,4-dimethylideneheptyl) 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8622 | 86.22% |
| Caco-2 | - | 0.8650 | 86.50% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8131 | 81.31% |
| OATP1B3 inhibitior | + | 0.9133 | 91.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9757 | 97.57% |
| P-glycoprotein inhibitior | + | 0.7466 | 74.66% |
| P-glycoprotein substrate | + | 0.8086 | 80.86% |
| CYP3A4 substrate | + | 0.7524 | 75.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.8501 | 85.01% |
| CYP2C9 inhibition | - | 0.9062 | 90.62% |
| CYP2C19 inhibition | - | 0.9084 | 90.84% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.9105 | 91.05% |
| CYP2C8 inhibition | + | 0.8323 | 83.23% |
| CYP inhibitory promiscuity | - | 0.9036 | 90.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9027 | 90.27% |
| Skin irritation | + | 0.5593 | 55.93% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7907 | 79.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7633 | 76.33% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9142 | 91.42% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7862 | 78.62% |
| Acute Oral Toxicity (c) | I | 0.6363 | 63.63% |
| Estrogen receptor binding | + | 0.8152 | 81.52% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | + | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.6392 | 63.92% |
| PPAR gamma | + | 0.7994 | 79.94% |
| Honey bee toxicity | - | 0.6271 | 62.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 99.04% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.85% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.99% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 96.39% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.58% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.16% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.95% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.67% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.16% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.68% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.57% | 96.95% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 88.83% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 88.21% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.04% | 83.82% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.88% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.67% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.42% | 89.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.20% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.70% | 97.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.32% | 98.10% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.66% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.18% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.08% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.01% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.93% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.88% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.21% | 97.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.13% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.92% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.81% | 91.07% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.67% | 99.43% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.43% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73837904 |
| LOTUS | LTS0276294 |
| wikiData | Q105152075 |