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(2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-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-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 635000e7-6620-415b-a9e9-861fd53e15f8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-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-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2(CCC(CO2)CO)OC3C1(C4(CCC5C(C4C3)CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
SMILES (Isomeric) C[C@@H]1[C@@]2(CC[C@H](CO2)CO)O[C@@H]3[C@]1([C@]4(CC[C@H]5[C@H]([C@@H]4C3)CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O
InChI InChI=1S/C33H52O10/c1-17-32(11-6-18(14-34)16-40-32)43-25-13-23-21-5-4-19-12-20(41-29-28(38)27(37)26(36)24(15-35)42-29)7-9-30(19,2)22(21)8-10-31(23,3)33(17,25)39/h4,17-18,20-29,34-39H,5-16H2,1-3H3/t17-,18+,20+,21-,22+,23+,24-,25+,26-,27+,28-,29-,30+,31+,32-,33-/m1/s1
InChI Key UZOGNVFGXFVFGW-JEBGPEQRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O10
Molecular Weight 608.80 g/mol
Exact Mass 608.35604785 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-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-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 + 0.7196 71.96%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 0.5837 58.37%
OATP1B1 inhibitior + 0.8447 84.47%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5838 58.38%
P-glycoprotein inhibitior + 0.6337 63.37%
P-glycoprotein substrate + 0.6037 60.37%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
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 + 0.7829 78.29%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8070 80.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7337 73.37%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8976 89.76%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7843 78.43%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.7100 71.00%
Androgen receptor binding + 0.7619 76.19%
Thyroid receptor binding - 0.6299 62.99%
Glucocorticoid receptor binding + 0.5719 57.19%
Aromatase binding + 0.6800 68.00%
PPAR gamma + 0.5934 59.34%
Honey bee toxicity - 0.6829 68.29%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.50% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.16% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.06% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.95% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.58% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.50% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.68% 94.23%
CHEMBL1951 P21397 Monoamine oxidase A 87.32% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 86.43% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.40% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.45% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.78% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 84.69% 97.79%
CHEMBL1914 P06276 Butyrylcholinesterase 83.72% 95.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.67% 94.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.00% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.97% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.60% 93.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.36% 97.53%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.23% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.85% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.45% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.40% 95.56%

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.
Trillium erectum

Cross-Links

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PubChem 25149575
LOTUS LTS0232512
wikiData Q105282362