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4-[12,14-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 6bdccb3f-7a94-4a9c-bd6e-7fdefdb14ebf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 4-[12,14-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(64-35-17-30(50)41(21(2)60-35)65-36-18-31(51)42(22(3)61-36)66-44-39(55)38(54)37(53)32(19-48)63-44)29(49)16-34(59-20)62-24-8-11-45(4)23(14-24)6-7-27-28(45)15-33(52)46(5)26(9-12-47(27,46)57)25-10-13-58-43(25)56/h10,20-24,26-42,44,48-55,57H,6-9,11-19H2,1-5H3
InChI Key JCVPZBJISNEYCM-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 0.10
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-[12,14-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 - 0.8834 88.34%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8184 81.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8944 89.44%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9018 90.18%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.7053 70.53%
CYP3A4 substrate + 0.7002 70.02%
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 - 0.7417 74.17%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5142 51.42%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.5524 55.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8173 81.73%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6348 63.48%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8078 80.78%
Acute Oral Toxicity (c) I 0.8499 84.99%
Estrogen receptor binding + 0.8819 88.19%
Androgen receptor binding + 0.7989 79.89%
Thyroid receptor binding - 0.5228 52.28%
Glucocorticoid receptor binding + 0.7462 74.62%
Aromatase binding + 0.7385 73.85%
PPAR gamma + 0.8106 81.06%
Honey bee toxicity - 0.6798 67.98%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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 99.08% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.63% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.31% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.42% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.95% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.50% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.23% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.26% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.28% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.60% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.05% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.86% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.33% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.23% 96.00%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.71% 95.93%

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 163070501
LOTUS LTS0056658
wikiData Q105125163