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3-[18-hydroxy-7-[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-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-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 71f677d7-d367-4b3c-be69-2e5d2777020f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[18-hydroxy-7-[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-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI InChI=1S/C42H64O18/c1-18-36(59-38-35(50)33(48)31(46)25(58-38)17-54-37-34(49)32(47)30(45)24(15-43)57-37)23(52-4)14-29(55-18)56-21-5-8-39(2)20(12-21)13-27-42(60-27)26(39)7-9-40(3)22(6-10-41(40,42)51)19-11-28(44)53-16-19/h11,18,20-27,29-38,43,45-51H,5-10,12-17H2,1-4H3
InChI Key CDDZQSPMZJIHKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O18
Molecular Weight 856.90 g/mol
Exact Mass 856.40926519 g/mol
Topological Polar Surface Area (TPSA) 265.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[18-hydroxy-7-[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-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-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 + 0.8225 82.25%
Caco-2 - 0.8951 89.51%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7203 72.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8759 87.59%
OATP1B3 inhibitior + 0.9589 95.89%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9032 90.32%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.7444 74.44%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.8737 87.37%
CYP2C9 inhibition - 0.8101 81.01%
CYP2C19 inhibition - 0.8481 84.81%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.8719 87.19%
CYP2C8 inhibition + 0.5399 53.99%
CYP inhibitory promiscuity - 0.9327 93.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6227 62.27%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9222 92.22%
Skin irritation - 0.6276 62.76%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis - 0.6279 62.79%
Human Ether-a-go-go-Related Gene inhibition + 0.8503 85.03%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5873 58.73%
skin sensitisation - 0.8850 88.50%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6570 65.70%
Acute Oral Toxicity (c) I 0.6944 69.44%
Estrogen receptor binding + 0.8369 83.69%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding - 0.6219 62.19%
Glucocorticoid receptor binding + 0.6700 67.00%
Aromatase binding + 0.7096 70.96%
PPAR gamma + 0.7878 78.78%
Honey bee toxicity - 0.6328 63.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9165 91.65%

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 97.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.38% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.18% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.24% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.53% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.13% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.88% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.60% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.20% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.18% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.08% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.91% 95.89%
CHEMBL1871 P10275 Androgen Receptor 84.86% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 84.85% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.28% 96.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.16% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.63% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.09% 97.14%

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.
Nerium oleander

Cross-Links

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PubChem 162897740
LOTUS LTS0033987
wikiData Q104954275