[7-(hydroxymethyl)-2-methylideneocta-4,7-dienyl] 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 | bbc69142-4ee7-4008-ae64-f0d17f3790aa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [7-(hydroxymethyl)-2-methylideneocta-4,7-dienyl] 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) | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC(=C)CC=CCC(=C)CO)O)O)C)O)O |
| SMILES (Isomeric) | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC(=C)CC=CCC(=C)CO)O)O)C)O)O |
| InChI | InChI=1S/C54H82O14/c1-33(31-55)13-9-10-14-34(2)32-61-50(59)51(8,60)30-41-17-18-45(57)54(65-41)29-35(3)27-44(66-54)36(4)15-16-40-20-24-53(64-40)25-21-43-49(68-53)46(58)39(7)48(63-43)42(56)28-38(6)47-37(5)19-23-52(67-47)22-11-12-26-62-52/h9-10,15-16,29,36-38,40-49,55-58,60H,1-2,7,11-14,17-28,30-32H2,3-6,8H3 |
| InChI Key | BHFNXFGVIHTWDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H82O14 |
| Molecular Weight | 955.20 g/mol |
| Exact Mass | 954.57045729 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 7.11 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [7-(hydroxymethyl)-2-methylideneocta-4,7-dienyl] 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/2023/11/686a1f00-80c0-11ee-a1c6-611b7de1c672.jpg "2D Structure of [7-(hydroxymethyl)-2-methylideneocta-4,7-dienyl] 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 | + | 0.9303 | 93.03% |
| Caco-2 | - | 0.8643 | 86.43% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7774 | 77.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8108 | 81.08% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein substrate | + | 0.7893 | 78.93% |
| CYP3A4 substrate | + | 0.7516 | 75.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.7451 | 74.51% |
| CYP2C9 inhibition | - | 0.9021 | 90.21% |
| CYP2C19 inhibition | - | 0.9005 | 90.05% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.8303 | 83.03% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9027 | 90.27% |
| Skin irritation | + | 0.6020 | 60.20% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7680 | 76.80% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6516 | 65.16% |
| Acute Oral Toxicity (c) | I | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.8212 | 82.12% |
| Androgen receptor binding | + | 0.7446 | 74.46% |
| Thyroid receptor binding | + | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | + | 0.7343 | 73.43% |
| Aromatase binding | + | 0.6293 | 62.93% |
| PPAR gamma | + | 0.7964 | 79.64% |
| Honey bee toxicity | - | 0.6278 | 62.78% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.66% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.18% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.55% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 95.36% | 91.24% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 94.00% | 88.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.06% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.80% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.02% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.83% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.96% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.49% | 90.24% |
| CHEMBL5028 | O14672 | ADAM10 | 85.44% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.13% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.79% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.18% | 89.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.38% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.75% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.16% | 96.90% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.59% | 97.50% |
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 | 73837906 |
| LOTUS | LTS0040485 |
| wikiData | Q104935919 |