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[6,16-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-14-yl] hydrogen sulfate

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 6d88c02f-e6d5-495b-8656-0229577ad1df
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [6,16-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-14-yl] hydrogen sulfate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OS(=O)(=O)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OS(=O)(=O)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C33H54O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-39H,6-15H2,1-4H3,(H,40,41,42)
InChI Key VZBBAEQUQWNPFZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O13S
Molecular Weight 690.80 g/mol
Exact Mass 690.32851295 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,16-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-14-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8092 80.92%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4852 48.52%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior - 0.4582 45.82%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate + 0.6626 66.26%
CYP3A4 substrate + 0.7514 75.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.8294 82.94%
CYP2C9 inhibition - 0.7656 76.56%
CYP2C19 inhibition - 0.7252 72.52%
CYP2D6 inhibition - 0.8709 87.09%
CYP1A2 inhibition - 0.7468 74.68%
CYP2C8 inhibition + 0.6622 66.22%
CYP inhibitory promiscuity - 0.8878 88.78%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5258 52.58%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.9220 92.20%
Skin irritation - 0.7370 73.70%
Skin corrosion - 0.9080 90.80%
Ames mutagenesis - 0.8037 80.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3862 38.62%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5978 59.78%
skin sensitisation - 0.8439 84.39%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8030 80.30%
Acute Oral Toxicity (c) III 0.5719 57.19%
Estrogen receptor binding + 0.7423 74.23%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding - 0.6086 60.86%
Glucocorticoid receptor binding + 0.6251 62.51%
Aromatase binding + 0.6678 66.78%
PPAR gamma + 0.6672 66.72%
Honey bee toxicity - 0.6062 60.62%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9828 98.28%

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 98.66% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.23% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.22% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.90% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.68% 93.56%
CHEMBL2581 P07339 Cathepsin D 92.55% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.50% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.96% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.83% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 89.18% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.28% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.11% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.28% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.72% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.40% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.07% 94.73%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.73% 98.46%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.12% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.86% 93.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.06% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.80% 94.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.57% 98.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.14% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.33% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.08% 94.66%

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 163040556
LOTUS LTS0210972
wikiData Q105299600