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Robeneoside A

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 ba96a382-5e59-48c1-b658-096d94d7b01b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H73NO16/c1-18-9-12-45(46-16-18)19(2)30-27(62-45)14-26-24-8-7-22-13-23(10-11-43(22,5)25(24)15-29(48)44(26,30)6)58-42-39(61-41-36(54)34(52)32(50)21(4)57-41)37(55)38(28(17-47)59-42)60-40-35(53)33(51)31(49)20(3)56-40/h7,18-21,23-42,46-55H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44-,45-/m1/s1
InChI Key RIVIQJIJCOXJBE-MXZRAGETSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO16
Molecular Weight 884.10 g/mol
Exact Mass 883.49293524 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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(2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-yl)oxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
RefChem:179720
934985-64-5

2D Structure

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2D Structure of Robeneoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8227 82.27%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5883 58.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8828 88.28%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9113 91.13%
P-glycoprotein inhibitior + 0.7297 72.97%
P-glycoprotein substrate + 0.6032 60.32%
CYP3A4 substrate + 0.7312 73.12%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9497 94.97%
CYP2C9 inhibition - 0.9216 92.16%
CYP2C19 inhibition - 0.9213 92.13%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7399 73.99%
CYP inhibitory promiscuity - 0.8790 87.90%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4623 46.23%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.6850 68.50%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.8618 86.18%
Human Ether-a-go-go-Related Gene inhibition + 0.8037 80.37%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8103 81.03%
Acute Oral Toxicity (c) III 0.6991 69.91%
Estrogen receptor binding + 0.8518 85.18%
Androgen receptor binding + 0.6619 66.19%
Thyroid receptor binding - 0.5422 54.22%
Glucocorticoid receptor binding + 0.5843 58.43%
Aromatase binding + 0.6930 69.30%
PPAR gamma + 0.7505 75.05%
Honey bee toxicity - 0.6272 62.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7285 72.85%

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 99.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.28% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.80% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.35% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.31% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.24% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.37% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.97% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.46% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.82% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.24% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.66% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.90% 92.94%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.57% 94.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.98% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.25% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.17% 95.50%
CHEMBL2581 P07339 Cathepsin D 82.90% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.85% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.58% 97.50%

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 lycocarpum

Cross-Links

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PubChem 16109797
LOTUS LTS0023085
wikiData Q105237177