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3-[14-hydroxy-3-[3-hydroxy-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-dodecahydrocyclopenta[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 9e41a393-7262-4618-b0bd-c02fea21bafd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[14-hydroxy-3-[3-hydroxy-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-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C36H54O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h9,13,17,19-20,22-24,26-33,37,39-43H,5-8,10-12,14-16H2,1-4H3
InChI Key ZDSODPJBPQPOSB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O13
Molecular Weight 694.80 g/mol
Exact Mass 694.35644177 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.85
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-hydroxy-3-[3-hydroxy-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-dodecahydrocyclopenta[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 - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8774 87.74%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5676 56.76%
P-glycoprotein inhibitior + 0.7038 70.38%
P-glycoprotein substrate + 0.6791 67.91%
CYP3A4 substrate + 0.7323 73.23%
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 + 0.5250 52.50%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.6000 60.00%
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 - 0.6679 66.79%
Human Ether-a-go-go-Related Gene inhibition + 0.7230 72.30%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7451 74.51%
Acute Oral Toxicity (c) I 0.7685 76.85%
Estrogen receptor binding + 0.7811 78.11%
Androgen receptor binding + 0.7821 78.21%
Thyroid receptor binding - 0.6498 64.98%
Glucocorticoid receptor binding + 0.6423 64.23%
Aromatase binding + 0.7202 72.02%
PPAR gamma + 0.6648 66.48%
Honey bee toxicity - 0.5796 57.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.61% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.30% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.83% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.10% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.72% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.47% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.27% 94.75%
CHEMBL2581 P07339 Cathepsin D 88.86% 98.95%
CHEMBL1871 P10275 Androgen Receptor 87.73% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.94% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.33% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.53% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.79% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.25% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.90% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.74% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.74% 92.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.51% 94.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.27% 96.61%

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.
Adenium obesum

Cross-Links

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PubChem 14585054
LOTUS LTS0186514
wikiData Q105372684