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3-[14,16-dihydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 99196156-b703-4010-904f-349b263448e4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[14,16-dihydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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/C36H56O13/c1-17-32(49-33-31(42)30(41)29(40)25(15-37)48-33)24(44-4)13-27(46-17)47-20-7-9-34(2)19(12-20)5-6-22-21(34)8-10-35(3)28(18-11-26(39)45-16-18)23(38)14-36(22,35)43/h11,17,19-25,27-33,37-38,40-43H,5-10,12-16H2,1-4H3
InChI Key MPDOBZNQILXTTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O13
Molecular Weight 696.80 g/mol
Exact Mass 696.37209184 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[14,16-dihydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 + 0.8177 81.77%
Caco-2 - 0.8775 87.75%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 0.8699 86.99%
OATP1B1 inhibitior + 0.9121 91.21%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7182 71.82%
P-glycoprotein inhibitior + 0.7155 71.55%
P-glycoprotein substrate + 0.7554 75.54%
CYP3A4 substrate + 0.7335 73.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9002 90.02%
CYP3A4 inhibition - 0.9358 93.58%
CYP2C9 inhibition - 0.9140 91.40%
CYP2C19 inhibition - 0.9183 91.83%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.9208 92.08%
CYP2C8 inhibition - 0.6151 61.51%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5835 58.35%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.5686 56.86%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.5993 59.93%
Human Ether-a-go-go-Related Gene inhibition + 0.7561 75.61%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6516 65.16%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8400 84.00%
Acute Oral Toxicity (c) I 0.7685 76.85%
Estrogen receptor binding + 0.7542 75.42%
Androgen receptor binding + 0.8161 81.61%
Thyroid receptor binding - 0.6924 69.24%
Glucocorticoid receptor binding + 0.6103 61.03%
Aromatase binding + 0.6873 68.73%
PPAR gamma + 0.6597 65.97%
Honey bee toxicity - 0.6050 60.50%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9043 90.43%

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 98.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.87% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.45% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.82% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.20% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.76% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.67% 97.25%
CHEMBL2581 P07339 Cathepsin D 88.36% 98.95%
CHEMBL1871 P10275 Androgen Receptor 87.62% 96.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.18% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.96% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.59% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.93% 97.33%
CHEMBL220 P22303 Acetylcholinesterase 84.28% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.57% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 82.88% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.79% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.95% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.82% 96.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.44% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.30% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.06% 100.00%

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.
Strophanthus kombe

Cross-Links

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PubChem 163053746
LOTUS LTS0137875
wikiData Q105169421