2-[5-Hydroxy-6-(hydroxymethyl)-2-(12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

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Internal ID 07c53cce-9299-4b74-bf33-6aacc7109fbe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[5-hydroxy-6-(hydroxymethyl)-2-(12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OCC(=CCCC(=CCCC(=CCO)C)C)C)CO)O)OC3C(C(C(CO3)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OCC(=CCCC(=CCCC(=CCO)C)C)C)CO)O)OC3C(C(C(CO3)O)O)O)O)O)O
InChI InChI=1S/C32H54O15/c1-16(7-5-9-17(2)11-12-33)8-6-10-18(3)14-42-32-29(47-31-27(41)25(39)22(36)19(4)44-31)28(24(38)21(13-34)45-32)46-30-26(40)23(37)20(35)15-43-30/h7,10-11,19-41H,5-6,8-9,12-15H2,1-4H3
InChI Key PRMSLYLZPVMGAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O15
Molecular Weight 678.80 g/mol
Exact Mass 678.34627101 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.49
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-6-(hydroxymethyl)-2-(12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 - 0.7219 72.19%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7864 78.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8896 88.96%
OATP1B3 inhibitior + 0.8682 86.82%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8141 81.41%
P-glycoprotein inhibitior + 0.5850 58.50%
P-glycoprotein substrate - 0.6654 66.54%
CYP3A4 substrate + 0.6537 65.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.8657 86.57%
CYP2C9 inhibition - 0.9211 92.11%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition - 0.5656 56.56%
CYP inhibitory promiscuity - 0.9580 95.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9261 92.61%
Skin irritation - 0.7258 72.58%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.5524 55.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4351 43.51%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8537 85.37%
Acute Oral Toxicity (c) III 0.6487 64.87%
Estrogen receptor binding + 0.6822 68.22%
Androgen receptor binding - 0.5785 57.85%
Thyroid receptor binding - 0.5506 55.06%
Glucocorticoid receptor binding - 0.5090 50.90%
Aromatase binding + 0.6264 62.64%
PPAR gamma + 0.6555 65.55%
Honey bee toxicity - 0.7044 70.44%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8598 85.98%

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 98.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.05% 96.09%
CHEMBL3589 P55263 Adenosine kinase 89.77% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.88% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.59% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.13% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.10% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 84.48% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.27% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.23% 95.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.28% 97.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.63% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 81.86% 94.73%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.78% 92.78%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.33% 95.83%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.24% 97.36%

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.
Sapindus trifoliatus

Cross-Links

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PubChem 162944764
LOTUS LTS0175052
wikiData Q105213815