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2-[[3-Hydroxy-5-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-3-yl]methoxy]-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 d72353f0-69dd-461d-9f5c-92ec122f8f34
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[3-hydroxy-5-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70O17/c1-20-30(46)32(48)34(50)37(57-20)54-18-42(52)19-55-39(36(42)60-38-35(51)33(49)31(47)21(2)58-38)59-25-9-11-40(4)24(14-25)6-7-26-27(40)10-12-41(5)28(26)15-29-44(41,53)22(3)43(61-29)13-8-23(16-45)17-56-43/h6,20-23,25-39,45-53H,7-19H2,1-5H3
InChI Key AQMQLYUIVRLCIM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O17
Molecular Weight 871.00 g/mol
Exact Mass 870.46130076 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-Hydroxy-5-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-3-yl]methoxy]-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 + 0.7571 75.71%
Caco-2 - 0.8886 88.86%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9090 90.90%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.7582 75.82%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.8543 85.43%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9144 91.44%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7928 79.28%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8476 84.76%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7196 71.96%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8477 84.77%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding - 0.5507 55.07%
Glucocorticoid receptor binding + 0.6468 64.68%
Aromatase binding + 0.7006 70.06%
PPAR gamma + 0.7708 77.08%
Honey bee toxicity - 0.6577 65.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9176 91.76%

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 97.74% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.34% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL240 Q12809 HERG 94.73% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.47% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.38% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.27% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.89% 91.49%
CHEMBL1914 P06276 Butyrylcholinesterase 92.14% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.06% 94.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.84% 94.23%
CHEMBL2581 P07339 Cathepsin D 90.68% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.90% 97.53%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.58% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.89% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.71% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.44% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.42% 91.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.39% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.38% 94.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.36% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.89% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.55% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.06% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.47% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.13% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.07% 96.39%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.98% 100.00%
CHEMBL5028 O14672 ADAM10 80.55% 97.50%

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 75034134
LOTUS LTS0204914
wikiData Q104916933