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[3-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-methyl-6-[[8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate

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 44853f26-5e90-4816-8baf-1c6dbe970266
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name [3-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-methyl-6-[[8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3OC(=O)C)OC4CCC5(C(C4)CCC6(C5CCC7(C6(C(=O)C(C7C8=CC(=O)OC8)O)O)C)O)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3OC(=O)C)OC4CCC5(C(C4)CCC6(C5CCC7(C6(C(=O)C(C7C8=CC(=O)OC8)O)O)C)O)C)C)O)O)O
InChI InChI=1S/C42H62O19/c1-17-29(45)32(48)34(50)38(57-17)60-24-16-55-37(33(49)30(24)46)61-35-18(2)56-27(14-23(35)58-19(3)43)59-22-7-9-39(4)21(13-22)6-11-41(52)25(39)8-10-40(5)28(20-12-26(44)54-15-20)31(47)36(51)42(40,41)53/h12,17-18,21-25,27-35,37-38,45-50,52-53H,6-11,13-16H2,1-5H3
InChI Key LTJQWQCBZCVJBM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O19
Molecular Weight 870.90 g/mol
Exact Mass 870.38852974 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -1.36
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-methyl-6-[[8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8641 86.41%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8399 83.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9601 96.01%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9261 92.61%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.7716 77.16%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition - 0.9285 92.85%
CYP2C9 inhibition - 0.9178 91.78%
CYP2C19 inhibition - 0.9335 93.35%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9356 93.56%
CYP2C8 inhibition + 0.6118 61.18%
CYP inhibitory promiscuity - 0.9627 96.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5318 53.18%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.5234 52.34%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7883 78.83%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6820 68.20%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7974 79.74%
Acute Oral Toxicity (c) I 0.8477 84.77%
Estrogen receptor binding + 0.8764 87.64%
Androgen receptor binding + 0.7575 75.75%
Thyroid receptor binding - 0.5491 54.91%
Glucocorticoid receptor binding + 0.7687 76.87%
Aromatase binding + 0.6914 69.14%
PPAR gamma + 0.8223 82.23%
Honey bee toxicity - 0.5590 55.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9779 97.79%

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 98.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.92% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.08% 100.00%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.04% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.66% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.16% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.85% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.63% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.33% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.99% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.65% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.00% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.18% 97.36%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.48% 91.38%
CHEMBL1937 Q92769 Histone deacetylase 2 82.48% 94.75%
CHEMBL4530 P00488 Coagulation factor XIII 82.34% 96.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.24% 91.83%
CHEMBL5028 O14672 ADAM10 82.11% 97.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.56% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.34% 95.56%

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.
Ornithogalum nutans

Cross-Links

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PubChem 14888396
LOTUS LTS0030679
wikiData Q105156976