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Ruscin

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 ec9597c2-a74e-4fcd-9e04-b480be4e7c18
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-2-[(2S,3R,5S)-4,5-dihydroxy-2-[(1R,4R,6S,7R,8S,9R,13S,14S,16R)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC19CCC(=C)CO9
SMILES (Isomeric) C[C@@H]1[C@@H]2[C@@H](CC3[C@]2(CCC4[C@@H]3CC=C5[C@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H](C([C@H](CO6)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C)C)O[C@@]19CCC(=C)CO9
InChI InChI=1S/C44H68O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(13-29(47)43(21,5)24(23)9-10-42(25,30)4)57-41-38(32(49)26(46)17-54-41)60-40-36(53)37(31(48)20(3)56-40)59-39-35(52)34(51)33(50)28(15-45)58-39/h6,19-20,22-41,45-53H,1,7-17H2,2-5H3/t19-,20-,22-,23+,24?,25?,26+,27-,28+,29+,30-,31-,32?,33+,34-,35+,36+,37+,38-,39-,40-,41+,42-,43-,44+/m1/s1
InChI Key LBBBWHJWPKKHAK-GTZYMUIRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H68O17
Molecular Weight 869.00 g/mol
Exact Mass 868.44565070 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.26
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ruscin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7345 73.45%
Caco-2 - 0.8882 88.82%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9356 93.56%
P-glycoprotein inhibitior + 0.7259 72.59%
P-glycoprotein substrate + 0.6581 65.81%
CYP3A4 substrate + 0.7539 75.39%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.7770 77.70%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9156 91.56%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7324 73.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8508 85.08%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9177 91.77%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8525 85.25%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding - 0.5666 56.66%
Glucocorticoid receptor binding + 0.6440 64.40%
Aromatase binding + 0.7023 70.23%
PPAR gamma + 0.7689 76.89%
Honey bee toxicity - 0.6080 60.80%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9570 95.70%

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 98.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.96% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.72% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 94.10% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.02% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.41% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.36% 92.94%
CHEMBL5028 O14672 ADAM10 87.20% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 86.35% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.62% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.56% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.85% 85.14%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.51% 91.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.94% 94.00%
CHEMBL1871 P10275 Androgen Receptor 82.49% 96.43%
CHEMBL325 Q13547 Histone deacetylase 1 81.73% 95.92%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.64% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.19% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.08% 97.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.77% 89.05%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.77% 97.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.27% 92.88%

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.
Ruscus aculeatus

Cross-Links

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PubChem 133554251
LOTUS LTS0080420
wikiData Q105149151