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Robeneoside B

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 154c1377-e823-40ec-b6d4-138642cde967
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(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-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)NC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)O)C)C)NC1
InChI InChI=1S/C45H73NO17/c1-18-8-11-45(46-15-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(49)44(25,30)5)58-42-39(62-40-36(55)34(53)31(50)20(3)57-40)38(33(52)28(17-48)60-42)61-41-37(56)35(54)32(51)27(16-47)59-41/h6,18-20,22-42,46-56H,7-17H2,1-5H3/t18-,19+,20+,22+,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 CZFRCHHNOGJLJQ-XVAJNWQBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO17
Molecular Weight 900.10 g/mol
Exact Mass 899.48784986 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.24
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[(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-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2D Structure

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2D Structure of Robeneoside B

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 - 0.8834 88.34%
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 + 0.8798 87.98%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8104 81.04%
P-glycoprotein inhibitior + 0.7187 71.87%
P-glycoprotein substrate + 0.6122 61.22%
CYP3A4 substrate + 0.7297 72.97%
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 + 0.7464 74.64%
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 - 0.9107 91.07%
Skin irritation - 0.6850 68.50%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.8718 87.18%
Human Ether-a-go-go-Related Gene inhibition + 0.7581 75.81%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8172 81.72%
Acute Oral Toxicity (c) III 0.6991 69.91%
Estrogen receptor binding + 0.8489 84.89%
Androgen receptor binding + 0.6733 67.33%
Thyroid receptor binding - 0.5564 55.64%
Glucocorticoid receptor binding - 0.5077 50.77%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.7501 75.01%
Honey bee toxicity - 0.6430 64.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
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 99.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.48% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.32% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.72% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.28% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.97% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.32% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.69% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.47% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.73% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.64% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.08% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.78% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.82% 92.94%
CHEMBL2581 P07339 Cathepsin D 84.15% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.26% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.97% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.06% 95.89%

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 16109798
LOTUS LTS0267728
wikiData Q104972761