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2-[[6-[[5,9-Dihydroxy-10,14-dimethyl-15-(3,5,6-trihydroxy-5,6-dimethylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 23bf6bc8-ba7b-469f-9332-c62002670f5d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[6-[[5,9-dihydroxy-10,14-dimethyl-15-(3,5,6-trihydroxy-5,6-dimethylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H68O17/c1-16(21(42)13-38(5,51)36(2,3)50)18-7-8-19-25-20(9-10-37(18,19)4)39(6)24(43)11-17(12-40(39,52)33-32(25)57-33)54-35-31(49)29(47)27(45)23(56-35)15-53-34-30(48)28(46)26(44)22(14-41)55-34/h16-35,41-52H,7-15H2,1-6H3
InChI Key UJAPBFVIKLPNRH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O17
Molecular Weight 821.00 g/mol
Exact Mass 820.44565070 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.36
H-Bond Acceptor 17
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[[5,9-Dihydroxy-10,14-dimethyl-15-(3,5,6-trihydroxy-5,6-dimethylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 - 0.4829 48.29%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5766 57.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior + 0.9176 91.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7232 72.32%
P-glycoprotein substrate + 0.5849 58.49%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8433 84.33%
CYP3A4 inhibition - 0.9375 93.75%
CYP2C9 inhibition - 0.7681 76.81%
CYP2C19 inhibition - 0.8133 81.33%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition + 0.6378 63.78%
CYP inhibitory promiscuity - 0.9719 97.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6871 68.71%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.7108 71.08%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6481 64.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7595 75.95%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6279 62.79%
skin sensitisation - 0.8974 89.74%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7262 72.62%
Acute Oral Toxicity (c) I 0.6028 60.28%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding - 0.5692 56.92%
Glucocorticoid receptor binding + 0.5531 55.31%
Aromatase binding + 0.6494 64.94%
PPAR gamma + 0.7169 71.69%
Honey bee toxicity - 0.6935 69.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8054 80.54%

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 99.86% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 97.88% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.45% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.53% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.19% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.07% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 93.94% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.94% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.45% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.35% 92.86%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.87% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.82% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.35% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.97% 89.05%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.72% 92.68%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.27% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.18% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.09% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.02% 92.62%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.90% 98.05%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.70% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.65% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.56% 96.43%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.45% 85.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.40% 91.03%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.00% 99.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.90% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.82% 96.38%
CHEMBL206 P03372 Estrogen receptor alpha 85.31% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.86% 94.23%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 83.34% 87.16%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.00% 96.47%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.83% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.67% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.48% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.41% 98.75%
CHEMBL4581 P52732 Kinesin-like protein 1 82.31% 93.18%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.49% 82.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.22% 97.36%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.21% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.92% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.85% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.80% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.29% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.21% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.03% 97.29%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162981661
LOTUS LTS0168061
wikiData Q105273820