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3-[3-[3,4-dihydroxy-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-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-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 72cd9be9-394d-4f48-a6e0-095c3a8462a6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[3-[3,4-dihydroxy-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-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O19/c1-16-35(60-38-33(51)30(48)28(46)24(59-38)15-55-36-32(50)29(47)27(45)23(13-42)58-36)31(49)34(52)37(56-16)57-19-11-18-4-5-22-21(40(18,3)25(43)12-19)6-8-39(2)20(7-9-41(22,39)53)17-10-26(44)54-14-17/h10,16,18-25,27-38,42-43,45-53H,4-9,11-15H2,1-3H3
InChI Key ZCXIIYVTUGFEIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O19
Molecular Weight 860.90 g/mol
Exact Mass 860.40417981 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -2.92
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[3,4-dihydroxy-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-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-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 + 0.8285 82.85%
Caco-2 - 0.8995 89.95%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8184 81.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9048 90.48%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7601 76.01%
P-glycoprotein inhibitior + 0.7197 71.97%
P-glycoprotein substrate + 0.6450 64.50%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.9194 91.94%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9284 92.84%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9197 91.97%
CYP2C8 inhibition + 0.5392 53.92%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.5142 51.42%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6788 67.88%
Human Ether-a-go-go-Related Gene inhibition + 0.8705 87.05%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6987 69.87%
Acute Oral Toxicity (c) I 0.8499 84.99%
Estrogen receptor binding + 0.8546 85.46%
Androgen receptor binding + 0.8104 81.04%
Thyroid receptor binding - 0.6512 65.12%
Glucocorticoid receptor binding + 0.6335 63.35%
Aromatase binding + 0.7235 72.35%
PPAR gamma + 0.7675 76.75%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9475 94.75%

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 98.36% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.21% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.44% 81.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.22% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.15% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.64% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.15% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.02% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.25% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.95% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.96% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.45% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.21% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.54% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.08% 92.94%
CHEMBL1871 P10275 Androgen Receptor 85.99% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 83.65% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.45% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.93% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.93% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.19% 92.50%

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.
Euonymus alatus

Cross-Links

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PubChem 85144042
LOTUS LTS0154354
wikiData Q105371775