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3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-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 3f142ceb-3334-4428-8afc-de735615fd3d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6(C5CCC7(C6(C(=O)CC7C8=CC(=O)OC8)O)C)O)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6(C5CCC7(C6(C(=O)CC7C8=CC(=O)OC8)O)C)O)C)C)O)O)O
InChI InChI=1S/C40H60O17/c1-17-29(44)31(46)33(48)36(54-17)56-24-16-52-35(32(47)30(24)45)57-34-18(2)53-28(14-23(34)41)55-21-6-8-37(3)20(12-21)5-10-39(49)25(37)7-9-38(4)22(13-26(42)40(38,39)50)19-11-27(43)51-15-19/h11,17-18,20-25,28-36,41,44-50H,5-10,12-16H2,1-4H3
InChI Key SVPKATPNQUNAHF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O17
Molecular Weight 812.90 g/mol
Exact Mass 812.38305044 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -0.91
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-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 + 0.8641 86.41%
Caco-2 - 0.8947 89.47%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8399 83.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8931 89.31%
OATP1B3 inhibitior + 0.9601 96.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8691 86.91%
P-glycoprotein inhibitior + 0.7329 73.29%
P-glycoprotein substrate + 0.7837 78.37%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9057 90.57%
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 + 0.4496 44.96%
CYP inhibitory promiscuity - 0.9627 96.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5318 53.18%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.5234 52.34%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8339 83.39%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7130 71.30%
Acute Oral Toxicity (c) I 0.8477 84.77%
Estrogen receptor binding + 0.8671 86.71%
Androgen receptor binding + 0.7689 76.89%
Thyroid receptor binding - 0.6504 65.04%
Glucocorticoid receptor binding + 0.6784 67.84%
Aromatase binding + 0.7537 75.37%
PPAR gamma + 0.7744 77.44%
Honey bee toxicity - 0.5989 59.89%
Biodegradation - 0.7000 70.00%
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 99.23% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.37% 100.00%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.27% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.87% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 90.57% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.22% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.30% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.88% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.75% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.50% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.04% 96.77%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.27% 91.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.11% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.92% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.56% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.04% 82.69%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.08% 96.67%

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 14888388
LOTUS LTS0266388
wikiData Q105262311