2-[6-[[6,14-Dihydroxy-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]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

Top
Internal ID b59b1e1d-6f49-46d7-a573-93ef0002ebf8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[6-[[6,14-dihydroxy-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]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C45H74O19/c1-18(17-58-40-36(54)34(52)32(50)27(15-46)61-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(13-29(48)44(21,5)24(23)9-10-43(25,30)4)60-42-38(56)35(53)39(28(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h6,18-20,22-42,46-57H,7-17H2,1-5H3
InChI Key IFOITTXBRMZYGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H74O19
Molecular Weight 919.10 g/mol
Exact Mass 918.48243013 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.86
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[6-[[6,14-Dihydroxy-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]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8881 88.81%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6411 64.11%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate + 0.6596 65.96%
CYP3A4 substrate + 0.7490 74.90%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7129 71.29%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9083 90.83%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8937 89.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7891 78.91%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8941 89.41%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8557 85.57%
Androgen receptor binding + 0.7162 71.62%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6371 63.71%
Aromatase binding + 0.7068 70.68%
PPAR gamma + 0.7842 78.42%
Honey bee toxicity - 0.6034 60.34%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9176 91.76%

Targets

Top

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 98.41% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.93% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.65% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.42% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.39% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.12% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.44% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.93% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.60% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.56% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.63% 98.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.46% 98.46%
CHEMBL1914 P06276 Butyrylcholinesterase 85.31% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 83.51% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.41% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.38% 97.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.21% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.57% 100.00%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.27% 87.38%
CHEMBL2581 P07339 Cathepsin D 81.70% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.47% 91.65%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.28% 100.00%
CHEMBL5028 O14672 ADAM10 80.57% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.53% 90.17%
CHEMBL242 Q92731 Estrogen receptor beta 80.34% 98.35%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.30% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.20% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.16% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.08% 89.05%

Plants that contains it

Top
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.
Ruscus colchicus

Cross-Links

Top
PubChem 162893672
LOTUS LTS0007939
wikiData Q105112273