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(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethyl-16,19-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

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 0e8e0a8a-21c1-4bd4-81ce-942bab5db2d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethyl-16,19-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1
InChI InChI=1S/C39H62O15/c1-16-5-8-39(49-15-16)17(2)28-24(54-39)11-21-19-10-23(51-36-34(48)32(46)30(44)26(14-41)53-36)22-9-18(50-35-33(47)31(45)29(43)25(13-40)52-35)6-7-37(22,3)20(19)12-27(42)38(21,28)4/h16-26,28-36,40-41,43-48H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-/m1/s1
InChI Key HRNKURGIDWWIHJ-ILMMJJFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O15
Molecular Weight 770.90 g/mol
Exact Mass 770.40887127 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethyl-16,19-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8836 88.36%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7795 77.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.6644 66.44%
P-glycoprotein inhibitior + 0.7163 71.63%
P-glycoprotein substrate - 0.6128 61.28%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.9505 95.05%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.8948 89.48%
CYP2D6 inhibition - 0.9589 95.89%
CYP1A2 inhibition - 0.9134 91.34%
CYP2C8 inhibition + 0.5816 58.16%
CYP inhibitory promiscuity - 0.9439 94.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6468 64.68%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.6781 67.81%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.7924 79.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7198 71.98%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9458 94.58%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5813 58.13%
Acute Oral Toxicity (c) I 0.7157 71.57%
Estrogen receptor binding + 0.7205 72.05%
Androgen receptor binding + 0.7034 70.34%
Thyroid receptor binding - 0.6308 63.08%
Glucocorticoid receptor binding - 0.5122 51.22%
Aromatase binding + 0.6286 62.86%
PPAR gamma + 0.6538 65.38%
Honey bee toxicity - 0.6164 61.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8713 87.13%

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 97.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.57% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.83% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.52% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.35% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.83% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.13% 85.14%
CHEMBL2581 P07339 Cathepsin D 83.99% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.46% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.26% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.67% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.54% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.96% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.89% 92.62%

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.
Agave americana

Cross-Links

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PubChem 101044247
LOTUS LTS0230408
wikiData Q105032737