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sceptrumgenin 3-O-lycotetraoside

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 ac0f5b95-b3c2-4d55-901f-29dbfd354064
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H78O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h5,21,23-47,51-62H,1,6-19H2,2-4H3
InChI Key SHAAFTGWRAJSSK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H78O22
Molecular Weight 1031.10 g/mol
Exact Mass 1030.49847411 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.43
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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SC-3-LY
139367-82-1
RefChem:181705
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
beta-D-Galactopyranoside, (3beta)-spirosta-5,25(27)-dien-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
DTXSID80930457
Spirosta-5,25(27)-dien-3-yl hexopyranosyl-(1->2)-[pentopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside

2D Structure

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2D Structure of sceptrumgenin 3-O-lycotetraoside

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 - 0.8790 87.90%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8768 87.68%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9032 90.32%
P-glycoprotein inhibitior + 0.7368 73.68%
P-glycoprotein substrate + 0.6449 64.49%
CYP3A4 substrate + 0.7549 75.49%
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 + 0.7832 78.32%
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 - 0.9078 90.78%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8472 84.72%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9510 95.10%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8545 85.45%
Androgen receptor binding + 0.7280 72.80%
Thyroid receptor binding - 0.5426 54.26%
Glucocorticoid receptor binding + 0.6311 63.11%
Aromatase binding + 0.6595 65.95%
PPAR gamma + 0.7747 77.47%
Honey bee toxicity - 0.5889 58.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.58% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.26% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.56% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.89% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 90.09% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.99% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.10% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.88% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.88% 85.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.74% 89.05%
CHEMBL2581 P07339 Cathepsin D 86.20% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.55% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.37% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.72% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.17% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 84.04% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.36% 86.33%
CHEMBL1977 P11473 Vitamin D receptor 82.33% 99.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.28% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.04% 92.50%
CHEMBL233 P35372 Mu opioid receptor 81.59% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.96% 96.61%
CHEMBL5028 O14672 ADAM10 80.54% 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.
Polygonatum orientale

Cross-Links

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PubChem 3083301
LOTUS LTS0264000
wikiData Q82905824