(2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
| Internal ID | 7eaab47f-1678-48a1-9810-4a8b6b69d338 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | (2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-83-84-113(124-112)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)114-80-79-109(121)116(26,125-114)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114+,115?,116+,117?,118?,119?,120?/m1/s1 |
| InChI Key | PDUDNBSNMIILAE-NOWUAZPYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C120H236O7 |
| Molecular Weight | 1791.10 g/mol |
| Exact Mass | 1790.81446470 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 46.00 |
| Atomic LogP (AlogP) | 37.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 81 |
| There are no found synonyms. |
![2D Structure of (2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d2efd560-85f3-11ee-9fba-e774d68b7e46.jpg "2D Structure of (2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9056 | 90.56% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7867 | 78.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.8885 | 88.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein inhibitior | + | 0.7466 | 74.66% |
| P-glycoprotein substrate | - | 0.5264 | 52.64% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8627 | 86.27% |
| CYP2C9 inhibition | - | 0.8677 | 86.77% |
| CYP2C19 inhibition | - | 0.8682 | 86.82% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.8922 | 89.22% |
| CYP2C8 inhibition | - | 0.7151 | 71.51% |
| CYP inhibitory promiscuity | - | 0.8998 | 89.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6799 | 67.99% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8978 | 89.78% |
| Skin irritation | - | 0.6476 | 64.76% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7953 | 79.53% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7682 | 76.82% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6512 | 65.12% |
| Acute Oral Toxicity (c) | III | 0.4932 | 49.32% |
| Estrogen receptor binding | + | 0.7871 | 78.71% |
| Androgen receptor binding | + | 0.6175 | 61.75% |
| Thyroid receptor binding | + | 0.6325 | 63.25% |
| Glucocorticoid receptor binding | + | 0.7472 | 74.72% |
| Aromatase binding | + | 0.5825 | 58.25% |
| PPAR gamma | + | 0.7996 | 79.96% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7661 | 76.61% |
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 | 98.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.47% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.80% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.77% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.98% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.27% | 95.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.31% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.16% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.07% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.08% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.71% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.33% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.02% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.09% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.49% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.31% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.17% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.71% | 90.08% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.67% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.16% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.98% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.65% | 92.97% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.33% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.09% | 95.93% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.01% | 97.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.85% | 96.77% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.35% | 95.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.20% | 92.50% |
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 | 101057040 |
| LOTUS | LTS0119402 |
| wikiData | Q104389824 |