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[3,4-Diacetyloxy-6-[[16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

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 dcf04b1d-ef63-490f-bd47-cddba41923f2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [3,4-diacetyloxy-6-[[16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H82O22/c1-22(20-66-47-42(62)41(61)39(59)34(19-53)70-47)12-15-52(64-9)23(2)37-33(74-52)18-32-30-11-10-28-16-29(57)17-36(51(28,8)31(30)13-14-50(32,37)7)72-49-46(73-48-43(63)40(60)38(58)24(3)67-48)45(69-27(6)56)44(68-26(5)55)35(71-49)21-65-25(4)54/h10,22-24,29-49,53,57-63H,11-21H2,1-9H3
InChI Key SRTSUTLVZINNEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O22
Molecular Weight 1059.20 g/mol
Exact Mass 1058.52977424 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 22
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4-Diacetyloxy-6-[[16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8010 80.10%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8209 82.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8346 83.46%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior + 0.9773 97.73%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate + 0.7074 70.74%
CYP3A4 substrate + 0.7619 76.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8752 87.52%
CYP2C9 inhibition - 0.9135 91.35%
CYP2C19 inhibition - 0.9263 92.63%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.9188 91.88%
CYP2C8 inhibition + 0.7818 78.18%
CYP inhibitory promiscuity - 0.9623 96.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4679 46.79%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9018 90.18%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7534 75.34%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7820 78.20%
skin sensitisation - 0.9225 92.25%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7874 78.74%
Acute Oral Toxicity (c) I 0.4999 49.99%
Estrogen receptor binding + 0.8258 82.58%
Androgen receptor binding + 0.7339 73.39%
Thyroid receptor binding + 0.5728 57.28%
Glucocorticoid receptor binding + 0.7744 77.44%
Aromatase binding + 0.6325 63.25%
PPAR gamma + 0.8170 81.70%
Honey bee toxicity - 0.5828 58.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 0.9241 92.41%

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 99.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.25% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.15% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.30% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.23% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 93.19% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.98% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.76% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 92.07% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.96% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.99% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.42% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.28% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.85% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.01% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.92% 100.00%
CHEMBL5028 O14672 ADAM10 83.52% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.35% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.29% 94.00%
CHEMBL1871 P10275 Androgen Receptor 83.11% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 82.85% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.49% 93.04%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.14% 89.50%
CHEMBL237 P41145 Kappa opioid receptor 80.55% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.23% 85.14%

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 85279385
LOTUS LTS0147090
wikiData Q105259415