2-[2-(2-Hept-5-en-1,3-diynyloxolan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID b9b77bcc-24d8-4f9f-bd13-52b2c0e85f0a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-[2-(2-hept-5-en-1,3-diynyloxolan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3
InChI Key GKMJBKTWUROSQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H32O12
Molecular Weight 500.50 g/mol
Exact Mass 500.18937645 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -3.28
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(2-Hept-5-en-1,3-diynyloxolan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)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 - 0.9370 93.70%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8394 83.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.9586 95.86%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6491 64.91%
P-glycoprotein inhibitior - 0.5861 58.61%
P-glycoprotein substrate - 0.7885 78.85%
CYP3A4 substrate + 0.6474 64.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8399 83.99%
CYP3A4 inhibition - 0.9026 90.26%
CYP2C9 inhibition - 0.8751 87.51%
CYP2C19 inhibition - 0.8553 85.53%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.8835 88.35%
CYP2C8 inhibition - 0.6187 61.87%
CYP inhibitory promiscuity - 0.6466 64.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5448 54.48%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9455 94.55%
Skin irritation - 0.8211 82.11%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8201 82.01%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8287 82.87%
skin sensitisation - 0.9055 90.55%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5305 53.05%
Acute Oral Toxicity (c) III 0.5186 51.86%
Estrogen receptor binding + 0.7338 73.38%
Androgen receptor binding + 0.5485 54.85%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding - 0.4658 46.58%
Aromatase binding + 0.7865 78.65%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.5596 55.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.4718 47.18%

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 96.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.79% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.33% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.93% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 89.57% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.78% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.14% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 85.12% 97.79%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.60% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.45% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.82% 97.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.67% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.66% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.09% 97.47%
CHEMBL2581 P07339 Cathepsin D 80.02% 98.95%

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.
Panax ginseng

Cross-Links

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PubChem 162969237
LOTUS LTS0002960
wikiData Q105010154