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3-[6-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

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 e7482089-b89a-43ba-adf9-fcef86eeb71f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[6-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C42H64O17/c1-19-36(59-38-35(50)33(48)31(46)26(58-38)18-54-37-34(49)32(47)30(45)25(16-43)57-37)24(52-4)15-29(55-19)56-22-6-9-40(2)21(14-22)5-11-42-12-7-23(20-13-28(44)53-17-20)41(3,39(42)51)10-8-27(40)42/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3
InChI Key YUXPMUIKXCUNQY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O17
Molecular Weight 840.90 g/mol
Exact Mass 840.41435057 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.00
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7590 75.90%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8357 83.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8971 89.71%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8548 85.48%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.6893 68.93%
CYP3A4 substrate + 0.7217 72.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.9245 92.45%
CYP2C9 inhibition - 0.9026 90.26%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.9062 90.62%
CYP2C8 inhibition + 0.4470 44.70%
CYP inhibitory promiscuity - 0.9125 91.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5689 56.89%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.6095 60.95%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7885 78.85%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7226 72.26%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7432 74.32%
Acute Oral Toxicity (c) I 0.7972 79.72%
Estrogen receptor binding + 0.8270 82.70%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding - 0.6340 63.40%
Glucocorticoid receptor binding + 0.6973 69.73%
Aromatase binding + 0.6904 69.04%
PPAR gamma + 0.7677 76.77%
Honey bee toxicity - 0.5857 58.57%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9536 95.36%

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 98.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.81% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.83% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.20% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.25% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.09% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.81% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.33% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.22% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.00% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.89% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.75% 94.00%
CHEMBL1871 P10275 Androgen Receptor 84.95% 96.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.98% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.89% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.72% 92.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.70% 94.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.50% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.28% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.15% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.03% 97.33%

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.
Nerium oleander

Cross-Links

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PubChem 74155520
LOTUS LTS0061656
wikiData Q104390584