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1-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

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 3c687282-6cd2-41c3-8225-32c2211c9118
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O19/c1-20(50)26-13-15-48(57)27-11-10-25-16-24(12-14-46(25,5)33(27)35(52)43(56)47(26,48)6)28-17-29(58-7)39(21(2)61-28)65-32-18-30(59-8)40(22(3)62-32)66-45-38(55)42(60-9)41(23(4)63-45)67-44-37(54)36(53)34(51)31(19-49)64-44/h10,21-24,26-45,49,51-57H,11-19H2,1-9H3/t21-,22-,23-,24+,26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43?,44+,45+,46+,47+,48+/m1/s1
InChI Key IYJQMWGGEBBMBH-SUHOLKTHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 271.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.25
H-Bond Acceptor 19
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 1-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8796 87.96%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8190 81.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.8929 89.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8993 89.93%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7009 70.09%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.9312 93.12%
CYP2C9 inhibition - 0.9167 91.67%
CYP2C19 inhibition - 0.9366 93.66%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.9266 92.66%
CYP2C8 inhibition + 0.7036 70.36%
CYP inhibitory promiscuity - 0.9318 93.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6190 61.90%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.5126 51.26%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7682 76.82%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6348 63.48%
skin sensitisation - 0.9211 92.11%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) I 0.5736 57.36%
Estrogen receptor binding + 0.8523 85.23%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding + 0.5550 55.50%
Glucocorticoid receptor binding + 0.7751 77.51%
Aromatase binding + 0.6732 67.32%
PPAR gamma + 0.8238 82.38%
Honey bee toxicity - 0.6287 62.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9172 91.72%

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 98.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.41% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.53% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.48% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.31% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.14% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 89.13% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.88% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.01% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.18% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.05% 95.50%
CHEMBL5028 O14672 ADAM10 84.61% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.25% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.37% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.34% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.06% 97.33%
CHEMBL2581 P07339 Cathepsin D 81.95% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 81.55% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.29% 94.33%

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 101210567
LOTUS LTS0101337
wikiData Q105122785