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2-[2-[4,5-Dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-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 4e148a18-3dbe-45a5-baea-4f7857dfd748
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC19CCC(=C)CO9
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC19CCC(=C)CO9
InChI InChI=1S/C44H68O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(32(49)26(47)17-54-41)60-40-36(53)37(31(48)20(3)56-40)59-39-35(52)34(51)33(50)28(15-45)57-39/h6,19-20,22-41,45-53H,1,7-17H2,2-5H3
InChI Key KEBKEYDWZYNHHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H68O17
Molecular Weight 869.00 g/mol
Exact Mass 868.44565070 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.26
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[4,5-Dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-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 + 0.7345 73.45%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8436 84.36%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8143 81.43%
P-glycoprotein inhibitior + 0.7254 72.54%
P-glycoprotein substrate + 0.6602 66.02%
CYP3A4 substrate + 0.7562 75.62%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
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 + 0.7851 78.51%
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 - 0.9153 91.53%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7024 70.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8292 82.92%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7320 73.20%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9218 92.18%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8294 82.94%
Androgen receptor binding + 0.7314 73.14%
Thyroid receptor binding - 0.5732 57.32%
Glucocorticoid receptor binding + 0.6267 62.67%
Aromatase binding + 0.7099 70.99%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.5840 58.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.78% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.10% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.71% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.95% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.32% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.24% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 86.80% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.72% 92.94%
CHEMBL2581 P07339 Cathepsin D 85.07% 98.95%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.15% 94.00%
CHEMBL237 P41145 Kappa opioid receptor 84.01% 98.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.78% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.46% 93.04%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.44% 89.05%

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 aculeatus

Cross-Links

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PubChem 13935611
LOTUS LTS0183283
wikiData Q105139860