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3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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 58707121-d52c-4589-bbd2-2bfeb6b507f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI InChI=1S/C41H62O19/c1-17-34(59-38-33(52)30(49)35(25(14-43)58-38)60-37-31(50)28(47)27(46)24(13-42)57-37)29(48)32(51)36(55-17)56-20-5-9-40(16-44)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(45)54-15-18/h11,16-17,19-25,27-38,42-43,46-53H,3-10,12-15H2,1-2H3
InChI Key FVGAIDYBUPPONG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O19
Molecular Weight 858.90 g/mol
Exact Mass 858.38852974 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -2.72
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7963 79.63%
Caco-2 - 0.8930 89.30%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8579 85.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9112 91.12%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8777 87.77%
P-glycoprotein inhibitior + 0.7196 71.96%
P-glycoprotein substrate + 0.6720 67.20%
CYP3A4 substrate + 0.7186 71.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8962 89.62%
CYP3A4 inhibition - 0.8731 87.31%
CYP2C9 inhibition - 0.9132 91.32%
CYP2C19 inhibition - 0.9341 93.41%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.5374 53.74%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5864 58.64%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.5515 55.15%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5724 57.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8666 86.66%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9252 92.52%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6250 62.50%
Acute Oral Toxicity (c) I 0.8538 85.38%
Estrogen receptor binding + 0.8611 86.11%
Androgen receptor binding + 0.8187 81.87%
Thyroid receptor binding - 0.6414 64.14%
Glucocorticoid receptor binding + 0.6748 67.48%
Aromatase binding + 0.6967 69.67%
PPAR gamma + 0.7724 77.24%
Honey bee toxicity - 0.6354 63.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9644 96.44%

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 99.02% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.19% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.85% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.10% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.36% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.76% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.62% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.45% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.80% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.36% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.87% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.51% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.49% 81.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.85% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.79% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.05% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.76% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.15% 95.89%

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.
Asclepias curassavica

Cross-Links

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PubChem 85091849
LOTUS LTS0167508
wikiData Q105002384