2-[5-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID a639ed6e-c218-4d20-b191-18d73965f9a3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)OC11CCC(CO1)CO
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)OC11CCC(CO1)CO
InChI InChI=1S/C51H82O23/c1-20-32-28(74-51(20)12-7-22(15-52)19-65-51)14-27-25-6-5-23-13-24(8-10-49(23,3)26(25)9-11-50(27,32)4)67-48-44(40(63)42(31(18-55)70-48)71-45-38(61)36(59)34(57)29(16-53)68-45)73-47-41(64)43(33(56)21(2)66-47)72-46-39(62)37(60)35(58)30(17-54)69-46/h5,20-22,24-48,52-64H,6-19H2,1-4H3
InChI Key PYOWRAQWHADMJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O23
Molecular Weight 1063.20 g/mol
Exact Mass 1062.52468886 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.99
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-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 + 0.7196 71.96%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9588 95.88%
P-glycoprotein inhibitior + 0.7357 73.57%
P-glycoprotein substrate + 0.5864 58.64%
CYP3A4 substrate + 0.7461 74.61%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7884 78.84%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8379 83.79%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9101 91.01%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9004 90.04%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8642 86.42%
Androgen receptor binding + 0.7273 72.73%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6480 64.80%
Aromatase binding + 0.6642 66.42%
PPAR gamma + 0.7888 78.88%
Honey bee toxicity - 0.6083 60.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.27% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 94.15% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.59% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.23% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.73% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.46% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.96% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.19% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.15% 89.05%
CHEMBL2581 P07339 Cathepsin D 86.43% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.17% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.46% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.14% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.76% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.13% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 80.96% 98.10%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.71% 97.36%

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.
Lilium candidum

Cross-Links

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PubChem 85263363
LOTUS LTS0040746
wikiData Q105216691