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16-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

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 af8c6919-5763-4068-a1b5-e21f6d73ee59
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-47-43(39(62)41(30(16-53)69-47)70-44-37(60)33(56)26(54)18-64-44)72-46-40(63)42(35(58)29(15-52)68-46)71-45-38(61)36(59)34(57)28(14-51)67-45/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3
InChI Key MCAMOKAJZKQWRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80O23
Molecular Weight 1049.20 g/mol
Exact Mass 1048.50903879 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.09
H-Bond Acceptor 23
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 16-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5734 57.34%
Caco-2 - 0.8805 88.05%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7299 72.99%
OATP2B1 inhibitior - 0.8729 87.29%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8227 82.27%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate + 0.5300 53.00%
CYP3A4 substrate + 0.7473 74.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.9265 92.65%
CYP2C9 inhibition - 0.9261 92.61%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.6677 66.77%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6417 64.17%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.6168 61.68%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7977 79.77%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9422 94.22%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7285 72.85%
Acute Oral Toxicity (c) I 0.7641 76.41%
Estrogen receptor binding + 0.8588 85.88%
Androgen receptor binding + 0.7262 72.62%
Thyroid receptor binding - 0.5178 51.78%
Glucocorticoid receptor binding + 0.6424 64.24%
Aromatase binding + 0.6409 64.09%
PPAR gamma + 0.7627 76.27%
Honey bee toxicity - 0.5639 56.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8173 81.73%

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 98.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.89% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.78% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.13% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.68% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.24% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.84% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.99% 97.25%
CHEMBL233 P35372 Mu opioid receptor 85.83% 97.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.38% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 83.94% 98.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.69% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.68% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.46% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 82.43% 95.92%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.97% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.14% 97.29%
CHEMBL226 P30542 Adenosine A1 receptor 81.09% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.98% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.65% 97.86%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.62% 95.83%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.50% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.21% 89.00%

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 162953003
LOTUS LTS0229557
wikiData Q105161067