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(2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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 e83551b2-984f-443c-a91a-b4c4b705a0a4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O12S/c1-15(2)16(3)28-29(44-28)17(4)20-7-8-21-19-14-24(46-47(40,41)42)23-13-18(9-11-34(23,6)22(19)10-12-33(20,21)5)43-32-27(37)25(35)26(36)30(45-32)31(38)39/h10,15-21,23-30,32,35-37H,7-9,11-14H2,1-6H3,(H,38,39)(H,40,41,42)/t16-,17+,18+,19+,20-,21+,23-,24+,25+,26+,27-,28+,29+,30+,32-,33-,34-/m1/s1
InChI Key AWMJYQJDQCSNOK-UKNUKOCMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O12S
Molecular Weight 686.90 g/mol
Exact Mass 686.33359833 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,5S,6S,8S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8530 85.30%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5049 50.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5209 52.09%
P-glycoprotein inhibitior + 0.7086 70.86%
P-glycoprotein substrate - 0.5452 54.52%
CYP3A4 substrate + 0.7063 70.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.8412 84.12%
CYP2C9 inhibition - 0.7475 74.75%
CYP2C19 inhibition - 0.7095 70.95%
CYP2D6 inhibition - 0.8615 86.15%
CYP1A2 inhibition - 0.7048 70.48%
CYP2C8 inhibition + 0.7158 71.58%
CYP inhibitory promiscuity - 0.8629 86.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.7353 73.53%
Skin corrosion - 0.8941 89.41%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4715 47.15%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5806 58.06%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8990 89.90%
Acute Oral Toxicity (c) III 0.5480 54.80%
Estrogen receptor binding + 0.7480 74.80%
Androgen receptor binding + 0.7373 73.73%
Thyroid receptor binding - 0.5550 55.50%
Glucocorticoid receptor binding + 0.7042 70.42%
Aromatase binding + 0.6083 60.83%
PPAR gamma + 0.6849 68.49%
Honey bee toxicity - 0.7294 72.94%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5462 54.62%
Fish aquatic toxicity + 0.9959 99.59%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.58% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.27% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 89.22% 90.17%
CHEMBL2581 P07339 Cathepsin D 88.76% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.44% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.66% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.26% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.09% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.38% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 86.01% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.94% 91.19%
CHEMBL5028 O14672 ADAM10 85.09% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.99% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.48% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.79% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.19% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.93% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.83% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.04% 96.77%

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 101713468
LOTUS LTS0045110
wikiData Q104920125