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[3-[3,4-Dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl]oxy]-2-methyloxan-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 e268b06e-9284-4ff1-83b1-ae82886511ef
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-6-[[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl]oxy]-2-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3OC(=O)C)OC4CCC5(C(C4)CCC67C5CC(=O)C8(C6(O7)CCC8C9CC(=O)OC9)C)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3OC(=O)C)OC4CCC5(C(C4)CCC67C5CC(=O)C8(C6(O7)CCC8C9CC(=O)OC9)C)C)C)O)O)O
InChI InChI=1S/C42H62O17/c1-18-31(46)33(48)35(50)38(54-18)57-26-17-52-37(34(49)32(26)47)58-36-19(2)53-30(14-25(36)55-20(3)43)56-23-7-9-39(4)22(13-23)6-10-41-27(39)15-28(44)40(5)24(8-11-42(40,41)59-41)21-12-29(45)51-16-21/h18-19,21-27,30-38,46-50H,6-17H2,1-5H3
InChI Key JKVNBYANSHZLFA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O17
Molecular Weight 838.90 g/mol
Exact Mass 838.39870051 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.79
H-Bond Acceptor 17
H-Bond Donor 5
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-6-[[7,11-dimethyl-8-oxo-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl]oxy]-2-methyloxan-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 + 0.6576 65.76%
Caco-2 - 0.8837 88.37%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7899 78.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9570 95.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8037 80.37%
BSEP inhibitior + 0.9108 91.08%
P-glycoprotein inhibitior + 0.7547 75.47%
P-glycoprotein substrate + 0.6856 68.56%
CYP3A4 substrate + 0.7517 75.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.8577 85.77%
CYP2C9 inhibition - 0.8344 83.44%
CYP2C19 inhibition - 0.8252 82.52%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.8751 87.51%
CYP2C8 inhibition + 0.6606 66.06%
CYP inhibitory promiscuity - 0.9628 96.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.7144 71.44%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8064 80.64%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9087 90.87%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6896 68.96%
Acute Oral Toxicity (c) I 0.6109 61.09%
Estrogen receptor binding + 0.8411 84.11%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding - 0.5893 58.93%
Glucocorticoid receptor binding + 0.7434 74.34%
Aromatase binding + 0.6858 68.58%
PPAR gamma + 0.8045 80.45%
Honey bee toxicity - 0.5910 59.10%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9601 96.01%

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 94.50% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.70% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.61% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.03% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.80% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.71% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.48% 95.58%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.31% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.13% 97.33%
CHEMBL1951 P21397 Monoamine oxidase A 88.61% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.63% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.96% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.90% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.70% 95.89%
CHEMBL5028 O14672 ADAM10 85.33% 97.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.50% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.40% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.18% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.91% 95.71%
CHEMBL3524 P56524 Histone deacetylase 4 82.79% 92.97%
CHEMBL5255 O00206 Toll-like receptor 4 82.77% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.47% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.15% 95.56%
CHEMBL2581 P07339 Cathepsin D 81.90% 98.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.37% 98.99%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.36% 96.77%

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 163085800
LOTUS LTS0016232
wikiData Q105130547