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6-[5-[5-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-2-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-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 beef1b7b-f376-4869-af10-a539b8866e2c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 6-[5-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-2-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(CO7)OC8C(CC(CO8)(OC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(CO2)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC2C(C(C(C(O2)C)(O)OC2C(C(C(C(O2)C)O)O)O)O)O)C)C)C)NC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(CO7)OC8C(CC(CO8)(OC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(CO2)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC2C(C(C(C(O2)C)(O)OC2C(C(C(C(O2)C)O)O)O)O)O)C)C)C)NC1
InChI InChI=1S/C66H107NO32/c1-24-10-15-65(67-19-24)25(2)39-36(96-65)17-33-31-9-8-29-16-30(11-13-62(29,6)32(31)12-14-63(33,39)7)91-61-53(95-58-51(82)54(83)66(84,28(5)90-58)99-60-49(80)45(76)41(72)27(4)89-60)43(74)38(22-86-61)93-55-34(69)18-64(23-87-55,98-59-48(79)44(75)40(71)26(3)88-59)97-56-50(81)52(35(70)21-85-56)94-57-47(78)46(77)42(73)37(20-68)92-57/h8,24-28,30-61,67-84H,9-23H2,1-7H3
InChI Key WMDBRCVQFUPXMY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C66H107NO32
Molecular Weight 1426.50 g/mol
Exact Mass 1425.6776202 g/mol
Topological Polar Surface Area (TPSA) 494.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -5.27
H-Bond Acceptor 33
H-Bond Donor 18
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[5-[5-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-2-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-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 + 0.8227 82.27%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5883 58.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9194 91.94%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.7917 79.17%
CYP3A4 substrate + 0.7617 76.17%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8259 82.59%
CYP3A4 inhibition - 0.9497 94.97%
CYP2C9 inhibition - 0.9216 92.16%
CYP2C19 inhibition - 0.9213 92.13%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.8278 82.78%
CYP inhibitory promiscuity - 0.8790 87.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4623 46.23%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.6850 68.50%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8231 82.31%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.8978 89.78%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8596 85.96%
Acute Oral Toxicity (c) III 0.6991 69.91%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding + 0.6615 66.15%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.6748 67.48%
PPAR gamma + 0.8307 83.07%
Honey bee toxicity - 0.5912 59.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7285 72.85%

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 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.05% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.84% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.89% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.82% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 91.17% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.93% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.83% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.24% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.48% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.14% 94.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.08% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 88.88% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.28% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.01% 92.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.91% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.76% 97.36%
CHEMBL2996 Q05655 Protein kinase C delta 84.29% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.60% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.84% 95.56%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.63% 97.86%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.04% 96.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.91% 95.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.56% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.55% 91.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.25% 96.21%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.12% 94.01%
CHEMBL4208 P20618 Proteasome component C5 80.68% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.43% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.39% 100.00%

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.
Solanum aculeastrum

Cross-Links

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PubChem 163060807
LOTUS LTS0175390
wikiData Q105308480