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Riisein 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 813fb2cc-d5d6-431e-9785-5277b1f1ac58
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(6R)-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILES (Canonical) CC(CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)OC5C(C(C(CO5)OC(=O)C)O)O)C)O)O)C)COC(=O)C
SMILES (Isomeric) C[C@H](CCCC(C)COC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@H]([C@@H]([C@@H](CO5)OC(=O)C)O)O)C)O)O)C
InChI InChI=1S/C36H60O10/c1-20(18-43-22(3)37)8-7-9-21(2)26-10-11-27-25-16-30(39)36(42)17-24(12-15-35(36,6)28(25)13-14-34(26,27)5)46-33-32(41)31(40)29(19-44-33)45-23(4)38/h20-21,24-33,39-42H,7-19H2,1-6H3/t20?,21-,24+,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+/m1/s1
InChI Key WHLJRKVSRAHTRJ-HWVYHVPYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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CHEMBL457376

2D Structure

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2D Structure of Riisein B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7589 75.89%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8173 81.73%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7021 70.21%
P-glycoprotein inhibitior + 0.7162 71.62%
P-glycoprotein substrate + 0.6720 67.20%
CYP3A4 substrate + 0.7696 76.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8878 88.78%
CYP3A4 inhibition - 0.8689 86.89%
CYP2C9 inhibition - 0.9194 91.94%
CYP2C19 inhibition - 0.8612 86.12%
CYP2D6 inhibition - 0.9719 97.19%
CYP1A2 inhibition - 0.8394 83.94%
CYP2C8 inhibition + 0.6431 64.31%
CYP inhibitory promiscuity - 0.9819 98.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6911 69.11%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9203 92.03%
Skin irritation - 0.6012 60.12%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3865 38.65%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6734 67.34%
skin sensitisation - 0.9524 95.24%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8303 83.03%
Acute Oral Toxicity (c) I 0.5085 50.85%
Estrogen receptor binding + 0.7214 72.14%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.6702 67.02%
Glucocorticoid receptor binding + 0.5943 59.43%
Aromatase binding + 0.6275 62.75%
PPAR gamma + 0.6406 64.06%
Honey bee toxicity - 0.6638 66.38%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9350 93.50%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.95% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.16% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 96.22% 95.71%
CHEMBL4302 P08183 P-glycoprotein 1 96.15% 92.98%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.91% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.45% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.87% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.57% 85.31%
CHEMBL2581 P07339 Cathepsin D 90.29% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.65% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.33% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.11% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.83% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.64% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.25% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.82% 100.00%
CHEMBL5028 O14672 ADAM10 84.51% 97.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.31% 82.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.07% 97.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.01% 99.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.71% 94.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.69% 97.29%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.25% 94.08%
CHEMBL2514 O95665 Neurotensin receptor 2 82.03% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.72% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.53% 95.58%
CHEMBL340 P08684 Cytochrome P450 3A4 81.06% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.72% 82.69%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.67% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.57% 98.75%

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.
There are no matching plants.

Cross-Links

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PubChem 10580142
LOTUS LTS0242738
wikiData Q105305401