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3-[14-[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-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-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 2654fed6-b716-4fb8-8aa4-af930c98bc54
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[14-[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-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=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(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=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/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3
InChI Key FHDXJOXIIORNFS-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) 245.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.05
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-[14-[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-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-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 + 0.7913 79.13%
Caco-2 - 0.8937 89.37%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7600 76.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.9497 94.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8424 84.24%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.6965 69.65%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8875 88.75%
CYP3A4 inhibition - 0.9188 91.88%
CYP2C9 inhibition - 0.8145 81.45%
CYP2C19 inhibition - 0.8323 83.23%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.5339 53.39%
CYP inhibitory promiscuity - 0.8866 88.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6355 63.55%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.6591 65.91%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8434 84.34%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6632 66.32%
Acute Oral Toxicity (c) I 0.6868 68.68%
Estrogen receptor binding + 0.8339 83.39%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding - 0.6330 63.30%
Glucocorticoid receptor binding + 0.6739 67.39%
Aromatase binding + 0.7094 70.94%
PPAR gamma + 0.7779 77.79%
Honey bee toxicity - 0.6246 62.46%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9428 94.28%

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 99.12% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.01% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.11% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.86% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.70% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.08% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.61% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.95% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.80% 95.89%
CHEMBL1871 P10275 Androgen Receptor 87.15% 96.43%
CHEMBL2581 P07339 Cathepsin D 87.14% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 85.31% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.32% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.93% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.88% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 82.82% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.38% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.44% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.33% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.13% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.32% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.01% 89.00%

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 124222327
LOTUS LTS0226136
wikiData Q104995191