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(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside]

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 dfd6b1d7-3a79-4935-8c6c-02aeb434f868
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CC(=O)C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CC(=O)C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(56)16-66-44/h17-23,25-30,32-47,51-54,56,58-65H,5-16H2,1-4H3
InChI Key WNOJNAYYPHOSGO-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C50H78O25
Molecular Weight 1079.10 g/mol
Exact Mass 1078.48321797 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -4.94
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4801 48.01%
Caco-2 - 0.8786 87.86%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7676 76.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.9496 94.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8564 85.64%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate + 0.5821 58.21%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.8704 87.04%
CYP2C9 inhibition - 0.9269 92.69%
CYP2C19 inhibition - 0.9148 91.48%
CYP2D6 inhibition - 0.9628 96.28%
CYP1A2 inhibition - 0.9310 93.10%
CYP2C8 inhibition + 0.7002 70.02%
CYP inhibitory promiscuity - 0.9764 97.64%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.6135 61.35%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.7379 73.79%
Human Ether-a-go-go-Related Gene inhibition + 0.7970 79.70%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9491 94.91%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4499 44.99%
Acute Oral Toxicity (c) I 0.7544 75.44%
Estrogen receptor binding + 0.8598 85.98%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding + 0.5189 51.89%
Glucocorticoid receptor binding + 0.7117 71.17%
Aromatase binding + 0.6291 62.91%
PPAR gamma + 0.8053 80.53%
Honey bee toxicity - 0.5591 55.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8682 86.82%

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 96.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.98% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.12% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.15% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.05% 86.92%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.93% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.79% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.70% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 87.67% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.56% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.64% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.34% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.76% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.76% 96.77%
CHEMBL2581 P07339 Cathepsin D 83.36% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.30% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.95% 95.83%
CHEMBL325 Q13547 Histone deacetylase 1 82.82% 95.92%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.73% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.21% 99.23%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.62% 97.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.92% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.72% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.12% 92.62%

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.
Allium obliquum

Cross-Links

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PubChem 85229901
LOTUS LTS0043288
wikiData Q105309201