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(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,4S,5S,10S,13R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 5037bfef-b686-41b0-b0e5-0090fa14cc41
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,4S,5S,10S,13R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O12/c1-19(2)15-22(43)16-20(3)24-9-10-26-23-7-8-25-21(4)28(12-14-40(25,6)27(23)11-13-39(24,26)5)49-38-36(34(47)32(45)30(18-42)51-38)52-37-35(48)33(46)31(44)29(17-41)50-37/h10,15,20-22,24-25,28-38,41-48H,7-9,11-14,16-18H2,1-6H3/t20-,21+,22+,24-,25+,28+,29-,30-,31+,32+,33+,34+,35-,36-,37+,38-,39-,40+/m1/s1
InChI Key CZTDSFWLFBJUEE-JOLWDNCPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O12
Molecular Weight 736.90 g/mol
Exact Mass 736.43977747 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,4S,5S,10S,13R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8350 83.50%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7425 74.25%
P-glycoprotein inhibitior + 0.7292 72.92%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7110 71.10%
CYP2C9 substrate - 0.8140 81.40%
CYP2D6 substrate - 0.8390 83.90%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.6694 66.94%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7691 76.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7996 79.96%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8563 85.63%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8105 81.05%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding - 0.5634 56.34%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.5873 58.73%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9262 92.62%

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 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.28% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 95.03% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 94.69% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.43% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.40% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.10% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.29% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.18% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.06% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.00% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.24% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.18% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.69% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.30% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.59% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.13% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.73% 92.88%
CHEMBL237 P41145 Kappa opioid receptor 81.29% 98.10%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.04% 91.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.46% 95.58%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.21% 92.78%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.19% 91.24%

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 11216352
LOTUS LTS0010611
wikiData Q104973141