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[(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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 8eda5bba-d454-40db-9c74-83023484683f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES (Canonical) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)OS(=O)(=O)O)O)C)O)O)CCOC5C(C(C(CO5)OC)O)O
SMILES (Isomeric) C[C@H](CC[C@H](CCO[C@H]1[C@@H]([C@H]([C@H](CO1)OC)O)O)C(C)C)[C@H]2[C@H]([C@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)OS(=O)(=O)O)O)C)O)O
InChI InChI=1S/C35H62O14S/c1-17(2)19(11-14-47-32-30(41)27(38)22(46-6)16-48-32)8-7-18(3)24-28(39)29(40)31-34(24,5)13-10-23-33(4)12-9-20(36)26(37)25(33)21(15-35(23,31)42)49-50(43,44)45/h17-32,36-42H,7-16H2,1-6H3,(H,43,44,45)/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1
InChI Key LEESUZBBIPNNAV-RGPZGMQSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O14S
Molecular Weight 738.90 g/mol
Exact Mass 738.38602782 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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 + 0.7323 73.23%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4481 44.81%
OATP2B1 inhibitior - 0.7238 72.38%
OATP1B1 inhibitior + 0.8673 86.73%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6181 61.81%
P-glycoprotein inhibitior + 0.7322 73.22%
P-glycoprotein substrate + 0.7162 71.62%
CYP3A4 substrate + 0.7427 74.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8574 85.74%
CYP3A4 inhibition - 0.9018 90.18%
CYP2C9 inhibition - 0.7865 78.65%
CYP2C19 inhibition - 0.7312 73.12%
CYP2D6 inhibition - 0.8872 88.72%
CYP1A2 inhibition - 0.7525 75.25%
CYP2C8 inhibition + 0.5790 57.90%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9708 97.08%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.7767 77.67%
Skin corrosion - 0.8960 89.60%
Ames mutagenesis - 0.5732 57.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6858 68.58%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.8495 84.95%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8577 85.77%
Acute Oral Toxicity (c) III 0.5848 58.48%
Estrogen receptor binding + 0.7129 71.29%
Androgen receptor binding + 0.6936 69.36%
Thyroid receptor binding - 0.6010 60.10%
Glucocorticoid receptor binding + 0.6255 62.55%
Aromatase binding + 0.5885 58.85%
PPAR gamma + 0.6692 66.92%
Honey bee toxicity - 0.6177 61.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9582 95.82%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.00% 83.82%
CHEMBL220 P22303 Acetylcholinesterase 98.78% 94.45%
CHEMBL204 P00734 Thrombin 97.54% 96.01%
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.85% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.39% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.21% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.85% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.73% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.90% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.45% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.20% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.83% 85.31%
CHEMBL4302 P08183 P-glycoprotein 1 89.79% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.43% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.13% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.81% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.20% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.83% 91.03%
CHEMBL4581 P52732 Kinesin-like protein 1 85.81% 93.18%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.51% 92.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.32% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.30% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.82% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.63% 95.83%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.49% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.82% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.66% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.62% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 83.31% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.67% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 82.32% 90.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.03% 89.05%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.27% 95.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.84% 91.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.81% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.56% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.51% 90.71%
CHEMBL5028 O14672 ADAM10 80.37% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.27% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.13% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.07% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163104844
LOTUS LTS0171631
wikiData Q105150529