2-Methyl-6-[[3,4,5-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

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Internal ID 7ae5d38f-2576-4003-a5c1-977f674420ad
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-methyl-6-[[3,4,5-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=C(C)CCCC(C)(C)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=C(C)CCCC(C)(C)O)O)O)O)O)O)O
InChI InChI=1S/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h7,12-21,23-29H,5-6,8-10H2,1-4H3
InChI Key DIQXCEDSXBEWCQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H40O11
Molecular Weight 480.50 g/mol
Exact Mass 480.25706209 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.46
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Methyl-6-[[3,4,5-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5303 53.03%
Caco-2 - 0.8405 84.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8330 83.30%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8856 88.56%
OATP1B3 inhibitior + 0.8051 80.51%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8378 83.78%
P-glycoprotein inhibitior - 0.6925 69.25%
P-glycoprotein substrate - 0.7746 77.46%
CYP3A4 substrate + 0.5903 59.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.9601 96.01%
CYP2C9 inhibition - 0.8522 85.22%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition - 0.6825 68.25%
CYP inhibitory promiscuity - 0.9548 95.48%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6614 66.14%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9583 95.83%
Skin irritation - 0.6980 69.80%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3995 39.95%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7049 70.49%
skin sensitisation - 0.8470 84.70%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8611 86.11%
Acute Oral Toxicity (c) III 0.6305 63.05%
Estrogen receptor binding + 0.5311 53.11%
Androgen receptor binding - 0.7424 74.24%
Thyroid receptor binding - 0.5193 51.93%
Glucocorticoid receptor binding - 0.5754 57.54%
Aromatase binding + 0.5862 58.62%
PPAR gamma + 0.5269 52.69%
Honey bee toxicity - 0.8088 80.88%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9390 93.90%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.04% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.23% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 93.78% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.88% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.89% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.84% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.32% 99.17%
CHEMBL1977 P11473 Vitamin D receptor 84.16% 99.43%
CHEMBL2039 P27338 Monoamine oxidase B 82.38% 92.51%
CHEMBL5957 P21589 5'-nucleotidase 82.35% 97.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.94% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.58% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.30% 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.
Rodgersia sambucifolia

Cross-Links

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PubChem 162994277
LOTUS LTS0073632
wikiData Q104981605