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2-[[3,4-Dihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 49fed64d-27d1-4976-9396-1a4da7acded2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[3,4-dihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H86O24/c1-20(18-67-45-41(63)37(59)33(55)28(15-52)70-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)69-48-44(74-47-43(65)39(61)35(57)30(17-54)72-47)40(62)36(58)31(73-48)19-68-46-42(64)38(60)34(56)29(16-53)71-46/h20-48,52-66H,5-19H2,1-4H3
InChI Key UTGIMXLLQFFCCZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H86O24
Molecular Weight 1083.20 g/mol
Exact Mass 1082.55090361 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -3.95
H-Bond Acceptor 24
H-Bond Donor 15
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4-Dihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 - 0.5246 52.46%
Caco-2 - 0.8828 88.28%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.6295 62.95%
P-glycoprotein inhibitior + 0.7413 74.13%
P-glycoprotein substrate + 0.5515 55.15%
CYP3A4 substrate + 0.7491 74.91%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.5978 59.78%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7578 75.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8032 80.32%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8502 85.02%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8233 82.33%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8342 83.42%
Androgen receptor binding + 0.6495 64.95%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.5919 59.19%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7523 75.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.30% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.95% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.08% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 93.77% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.50% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.56% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.53% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 92.52% 98.10%
CHEMBL233 P35372 Mu opioid receptor 92.46% 97.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.42% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.16% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 91.69% 97.79%
CHEMBL4581 P52732 Kinesin-like protein 1 91.27% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.52% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.70% 96.47%
CHEMBL206 P03372 Estrogen receptor alpha 88.57% 97.64%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.37% 95.36%
CHEMBL220 P22303 Acetylcholinesterase 88.22% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.14% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 86.78% 92.98%
CHEMBL1871 P10275 Androgen Receptor 86.31% 96.43%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.28% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.08% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.07% 92.50%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.32% 98.46%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.69% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.39% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.35% 92.32%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.87% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.32% 97.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.10% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.95% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.46% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.28% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.90% 97.50%
CHEMBL242 Q92731 Estrogen receptor beta 81.80% 98.35%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.64% 87.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.05% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.23% 96.77%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.12% 96.31%

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.
Disporopsis pernyi

Cross-Links

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PubChem 162927166
LOTUS LTS0047041
wikiData Q105278758