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(1R,2S,3R,3'R,4R,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2'-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 2f9f4704-56f0-416e-8933-8fbb998cfccd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2S,3R,3'R,4R,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60O15/c1-15-12-23(41)39(54-34(15)48)16(2)24-32(53-39)28(44)25-20-7-6-18-13-19(8-10-37(18,4)21(20)9-11-38(24,25)5)50-36-33(30(46)27(43)22(14-40)51-36)52-35-31(47)29(45)26(42)17(3)49-35/h6,15-17,19-33,35-36,40-47H,7-14H2,1-5H3/t15-,16+,17+,19+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,35+,36-,37+,38-,39+/m1/s1
InChI Key HOMLVLVMIWTMDJ-NUKJGDNJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O15
Molecular Weight 768.90 g/mol
Exact Mass 768.39322120 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.14
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,3R,3'R,4R,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2'-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8837 88.37%
Caco-2 - 0.8845 88.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8309 83.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.8752 87.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7789 77.89%
P-glycoprotein inhibitior + 0.7167 71.67%
P-glycoprotein substrate + 0.5865 58.65%
CYP3A4 substrate + 0.7548 75.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8745 87.45%
CYP3A4 inhibition - 0.8726 87.26%
CYP2C9 inhibition - 0.9102 91.02%
CYP2C19 inhibition - 0.9403 94.03%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition + 0.6770 67.70%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5216 52.16%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9186 91.86%
Skin irritation + 0.6285 62.85%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.9064 90.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7177 71.77%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9239 92.39%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7912 79.12%
Acute Oral Toxicity (c) I 0.4474 44.74%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding - 0.5685 56.85%
Glucocorticoid receptor binding + 0.6305 63.05%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.7135 71.35%
Honey bee toxicity - 0.5760 57.60%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9531 95.31%

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 97.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.66% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.20% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.04% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.00% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.37% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.31% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.31% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.71% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.31% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.82% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.55% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.84% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.32% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.87% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.56% 90.08%
CHEMBL5255 O00206 Toll-like receptor 4 85.51% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.71% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.37% 89.05%
CHEMBL1871 P10275 Androgen Receptor 83.83% 96.43%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.35% 89.67%
CHEMBL1951 P21397 Monoamine oxidase A 80.11% 91.49%

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.
Solanum amygdalifolium

Cross-Links

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PubChem 101672247
LOTUS LTS0156972
wikiData Q105031381