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3-[1,14-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 a3a07b96-2d22-4a9f-8c08-30a1e7f66964
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[1,14-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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) CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3
InChI Key CMUOOPXNBJLJQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O14
Molecular Weight 712.80 g/mol
Exact Mass 712.36700646 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.09
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[1,14-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 + 0.8177 81.77%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9112 91.12%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5536 55.36%
P-glycoprotein inhibitior + 0.6922 69.22%
P-glycoprotein substrate + 0.6428 64.28%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9002 90.02%
CYP3A4 inhibition - 0.9358 93.58%
CYP2C9 inhibition - 0.9140 91.40%
CYP2C19 inhibition - 0.9183 91.83%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.9208 92.08%
CYP2C8 inhibition + 0.5082 50.82%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5835 58.35%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9278 92.78%
Skin irritation - 0.5686 56.86%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.7088 70.88%
Human Ether-a-go-go-Related Gene inhibition + 0.7844 78.44%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8015 80.15%
Acute Oral Toxicity (c) I 0.7685 76.85%
Estrogen receptor binding + 0.7904 79.04%
Androgen receptor binding + 0.8191 81.91%
Thyroid receptor binding - 0.6818 68.18%
Glucocorticoid receptor binding + 0.5777 57.77%
Aromatase binding + 0.6883 68.83%
PPAR gamma + 0.6818 68.18%
Honey bee toxicity - 0.6311 63.11%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9043 90.43%

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 97.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.09% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.03% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.32% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.09% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.19% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.67% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.31% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.32% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.53% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.12% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.58% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.20% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.06% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.69% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.60% 96.00%
CHEMBL1871 P10275 Androgen Receptor 81.46% 96.43%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.87% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 80.02% 94.75%

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.
Acokanthera oblongifolia

Cross-Links

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PubChem 74135934
LOTUS LTS0120319
wikiData Q104668003