[6-Hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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-16-yl] hydrogen sulfate

Details

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Internal ID 15d4b118-de1a-4f72-9c50-865855c831e5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [6-hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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-16-yl] hydrogen sulfate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)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)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C44H70O24S2/c1-18(16-60-39-36(51)35(50)32(47)27(15-45)63-39)8-11-44(53)19(2)30-26(66-44)14-25-23-7-6-21-12-22(67-69(54,55)56)13-29(43(21,5)24(23)9-10-42(25,30)4)64-41-38(33(48)28(17-61-41)68-70(57,58)59)65-40-37(52)34(49)31(46)20(3)62-40/h6,19-20,22-41,45-53H,1,7-17H2,2-5H3,(H,54,55,56)(H,57,58,59)
InChI Key QFODQGZXIFLTSP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O24S2
Molecular Weight 1047.10 g/mol
Exact Mass 1046.36984544 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.65
H-Bond Acceptor 22
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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-16-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 + 0.7942 79.42%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4567 45.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8383 83.83%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.9682 96.82%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.7289 72.89%
CYP3A4 substrate + 0.7599 75.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.8005 80.05%
CYP2C9 inhibition - 0.7542 75.42%
CYP2C19 inhibition - 0.7109 71.09%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.7359 73.59%
CYP2C8 inhibition + 0.8011 80.11%
CYP inhibitory promiscuity - 0.8899 88.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5345 53.45%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7373 73.73%
Skin corrosion - 0.9101 91.01%
Ames mutagenesis - 0.6924 69.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7626 76.26%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8437 84.37%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8940 89.40%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding + 0.7254 72.54%
Thyroid receptor binding + 0.5257 52.57%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.8236 82.36%
Honey bee toxicity - 0.5809 58.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9904 99.04%

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 97.13% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.88% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.88% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.97% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 90.40% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.17% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.95% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 88.82% 98.46%
CHEMBL5255 O00206 Toll-like receptor 4 88.14% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.83% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.67% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.90% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.74% 96.90%
CHEMBL1871 P10275 Androgen Receptor 84.28% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.51% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.83% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.79% 92.94%
CHEMBL5028 O14672 ADAM10 82.22% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.70% 91.24%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.53% 97.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.74% 94.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.73% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.44% 92.88%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.25% 86.92%

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 163035211
LOTUS LTS0159953
wikiData Q105219681