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(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-1,5',7,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 5e6d50da-e943-4768-92ce-37e9f2caf346
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-1,5',7,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-23-6-7-27-37(4)12-10-22(14-21(37)9-11-38(27,5)24(23)15-25(28)51-39)48-36-34(32(44)30(42)26(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h9,18-20,22-36,40-45H,6-8,10-17H2,1-5H3/t18-,19+,20-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
InChI Key UPNUGXGHDWZCLI-NOOOHJCFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O12
Molecular Weight 722.90 g/mol
Exact Mass 722.42412741 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-1,5',7,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 + 0.7196 71.96%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6859 68.59%
P-glycoprotein inhibitior + 0.6985 69.85%
P-glycoprotein substrate - 0.5410 54.10%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7591 75.91%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8579 85.79%
Human Ether-a-go-go-Related Gene inhibition + 0.8007 80.07%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8132 81.32%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.7376 73.76%
Thyroid receptor binding - 0.5906 59.06%
Glucocorticoid receptor binding - 0.4918 49.18%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.6674 66.74%
Honey bee toxicity - 0.5615 56.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.46% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.98% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.98% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.74% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.33% 96.61%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.25% 91.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.02% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.90% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.82% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.55% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.78% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.17% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.73% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.09% 92.94%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.38% 94.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.76% 85.14%
CHEMBL2581 P07339 Cathepsin D 83.40% 98.95%
CHEMBL233 P35372 Mu opioid receptor 83.28% 97.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.18% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.81% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.54% 93.04%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.36% 97.50%
CHEMBL5028 O14672 ADAM10 81.63% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.74% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 80.36% 90.17%

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.
Asparagus setaceus

Cross-Links

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PubChem 23304979
NPASS NPC271580