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4-[14,16-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-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 4d9f6809-f31f-4c26-9d41-9e78daa8271f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 4-[14,16-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-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/C47H74O19/c1-20-40(64-34-16-29(50)41(21(2)60-34)65-35-17-30(51)42(22(3)61-35)66-44-39(55)38(54)37(53)32(19-48)63-44)28(49)15-33(59-20)62-24-8-11-45(4)23(14-24)6-7-27-26(45)9-12-46(5)36(25-10-13-58-43(25)56)31(52)18-47(27,46)57/h10,20-24,26-42,44,48-55,57H,6-9,11-19H2,1-5H3
InChI Key FAGJLZBHFXTNAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Exact Mass 942.48243013 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[14,16-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-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 + 0.8285 82.85%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8184 81.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8841 88.41%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8700 87.00%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate + 0.6722 67.22%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
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 - 0.5689 56.89%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.5142 51.42%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.5893 58.93%
Human Ether-a-go-go-Related Gene inhibition + 0.8086 80.86%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6223 62.23%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7757 77.57%
Acute Oral Toxicity (c) I 0.8499 84.99%
Estrogen receptor binding + 0.8776 87.76%
Androgen receptor binding + 0.7882 78.82%
Thyroid receptor binding - 0.5107 51.07%
Glucocorticoid receptor binding + 0.7263 72.63%
Aromatase binding + 0.7330 73.30%
PPAR gamma + 0.8124 81.24%
Honey bee toxicity - 0.6335 63.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
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 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.27% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.82% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.38% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.56% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.35% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.62% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 89.52% 94.45%
CHEMBL2581 P07339 Cathepsin D 86.56% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.28% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.53% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.38% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.12% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.77% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.02% 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.
Digitalis purpurea

Cross-Links

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PubChem 163023631
LOTUS LTS0138759
wikiData Q104992246