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2-[2-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 c16f5449-63bc-4dcb-a5c3-83fb54026f64
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)O
InChI InChI=1S/C49H78O22/c1-19(16-63-43-39(60)37(58)35(56)30(15-50)67-43)8-11-49(62)20(2)32-29(71-49)14-26-24-7-6-22-12-23(51)13-31(48(22,5)25(24)9-10-47(26,32)4)68-46-42(70-45-40(61)36(57)33(54)21(3)66-45)41(28(53)18-65-46)69-44-38(59)34(55)27(52)17-64-44/h6,20-21,23-46,50-62H,1,7-18H2,2-5H3
InChI Key VETOYZLOJISOND-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O22
Molecular Weight 1019.10 g/mol
Exact Mass 1018.49847411 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.84
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 + 0.7345 73.45%
Caco-2 - 0.8860 88.60%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8473 84.73%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8019 80.19%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.7006 70.06%
CYP3A4 substrate + 0.7568 75.68%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.8013 80.13%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9065 90.65%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7124 71.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8129 81.29%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8737 87.37%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding + 0.7156 71.56%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6875 68.75%
Aromatase binding + 0.6631 66.31%
PPAR gamma + 0.7739 77.39%
Honey bee toxicity - 0.5894 58.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9570 95.70%

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 98.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.71% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.07% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.25% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.05% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.80% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 89.36% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.34% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.78% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.56% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.64% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.64% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 84.27% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.13% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.08% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 83.18% 92.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.97% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.74% 89.05%
CHEMBL1871 P10275 Androgen Receptor 82.71% 96.43%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.25% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.02% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.29% 98.46%

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.
Ruscus colchicus

Cross-Links

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PubChem 163016237
LOTUS LTS0039451
wikiData Q105284851