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(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2e3a3c8b-c54b-4a8c-95b5-ddcce72d0df8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name (2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol
SMILES (Canonical) CC(C)CCCC(C)CCCC(C)CCCC(C)(C1CCC(O1)C(C)(CCCC(C)CCCC(C)CCCC(C)C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)C2CCC(O2)C(C)(CCCC(C)CCCC(C)CCCC(C)C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)C3CCC(O3)C(C)(CCCC(C)CCCC(C)CCCC(C)C)O)O
SMILES (Isomeric) C[C@@H](CCC[C@@H](C)CCC[C@](C)([C@H]1CC[C@@H](O1)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H](O2)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3CC[C@@H](O3)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)CCCC(C)C
InChI InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,121)109-79-81-111(123-109)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)113-83-84-114(125-113)120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)127-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-82-80-110(124-112)116(26,122)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 QIKWYKOHENNMID-SKXOGCIOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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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 82

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9378 93.78%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6600 66.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9586 95.86%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7626 76.26%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate - 0.7021 70.21%
CYP3A4 substrate + 0.5120 51.20%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate - 0.7480 74.80%
CYP3A4 inhibition - 0.8479 84.79%
CYP2C9 inhibition - 0.7805 78.05%
CYP2C19 inhibition - 0.7893 78.93%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.8090 80.90%
CYP2C8 inhibition - 0.9004 90.04%
CYP inhibitory promiscuity - 0.8556 85.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6494 64.94%
Eye corrosion - 0.9512 95.12%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.6906 69.06%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7445 74.45%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.5819 58.19%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6654 66.54%
Acute Oral Toxicity (c) III 0.6755 67.55%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding + 0.5890 58.90%
Thyroid receptor binding + 0.5809 58.09%
Glucocorticoid receptor binding + 0.6988 69.88%
Aromatase binding + 0.5994 59.94%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.9470 94.70%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.6883 68.83%

Targets

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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 99.37% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.61% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.57% 85.31%
CHEMBL2996 Q05655 Protein kinase C delta 88.27% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.03% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 87.42% 98.10%
CHEMBL3401 O75469 Pregnane X receptor 86.43% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.29% 91.11%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.96% 95.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.88% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.21% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.11% 92.88%
CHEMBL4581 P52732 Kinesin-like protein 1 84.90% 93.18%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.84% 95.58%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.63% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.99% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.10% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 81.91% 93.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.83% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.43% 97.29%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.03% 96.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.72% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.14% 95.89%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 163057227
LOTUS LTS0180173
wikiData Q105221453