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Sibiricoside 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 4f3260d9-0943-4a13-af87-88f954ed85aa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[6-(2,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1)O
SMILES (Isomeric) CC1CC(C2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1)O
InChI InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3
InChI Key QURPLLAPNURGHG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80O24
Molecular Weight 1065.20 g/mol
Exact Mass 1064.50395341 g/mol
Topological Polar Surface Area (TPSA) 376.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -4.26
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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CHEBI:81169
C17537
Q27155124

2D Structure

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2D Structure of Sibiricoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8837 88.37%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8517 85.17%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9111 91.11%
P-glycoprotein inhibitior + 0.7365 73.65%
P-glycoprotein substrate + 0.6703 67.03%
CYP3A4 substrate + 0.7474 74.74%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7744 77.44%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9060 90.60%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8679 86.79%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8569 85.69%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8756 87.56%
Androgen receptor binding + 0.7692 76.92%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6461 64.61%
Aromatase binding + 0.6452 64.52%
PPAR gamma + 0.7927 79.27%
Honey bee toxicity - 0.6068 60.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9176 91.76%

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 99.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.80% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.60% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 97.92% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 97.31% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.66% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.70% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.67% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.62% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.67% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.96% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.48% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.99% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 88.78% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.73% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.56% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 85.64% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.68% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.48% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.48% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 83.35% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.31% 91.07%
CHEMBL2581 P07339 Cathepsin D 81.84% 98.95%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.48% 80.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.74% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.10% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.08% 94.08%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.05% 92.32%

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.
Polygonatum sibiricum

Cross-Links

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PubChem 46173929
LOTUS LTS0241223
wikiData Q27155124