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Emicymarin

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 2d61be68-457b-4891-aa6f-8285d50d2a34
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O
InChI InChI=1S/C30H46O9/c1-16-23(32)25(36-4)24(33)26(38-16)39-18-5-9-27(2)20-6-10-28(3)19(17-13-22(31)37-15-17)8-12-30(28,35)21(20)7-11-29(27,34)14-18/h13,16,18-21,23-26,32-35H,5-12,14-15H2,1-4H3
InChI Key MABTYQWWFMMYTE-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O9
Molecular Weight 550.70 g/mol
Exact Mass 550.31418304 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 2.23
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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3-[(6-deoxy-3-O-methyl-D-galactopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide
MABTYQWWFMMYTE-UHFFFAOYSA-N
AKOS024434816
3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide #

2D Structure

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2D Structure of Emicymarin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9583 95.83%
Caco-2 - 0.8258 82.58%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7896 78.96%
OATP2B1 inhibitior - 0.6026 60.26%
OATP1B1 inhibitior + 0.9476 94.76%
OATP1B3 inhibitior + 0.9683 96.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.4767 47.67%
P-glycoprotein inhibitior + 0.5721 57.21%
P-glycoprotein substrate + 0.6281 62.81%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9037 90.37%
CYP3A4 inhibition - 0.8949 89.49%
CYP2C9 inhibition - 0.9092 90.92%
CYP2C19 inhibition - 0.9351 93.51%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.9214 92.14%
CYP2C8 inhibition - 0.6701 67.01%
CYP inhibitory promiscuity - 0.8900 89.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5406 54.06%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.5363 53.63%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7844 78.44%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7643 76.43%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8628 86.28%
Acute Oral Toxicity (c) I 0.7811 78.11%
Estrogen receptor binding + 0.7191 71.91%
Androgen receptor binding + 0.8051 80.51%
Thyroid receptor binding - 0.5979 59.79%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.6957 69.57%
PPAR gamma + 0.5460 54.60%
Honey bee toxicity - 0.7469 74.69%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9474 94.74%

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 98.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.63% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.25% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.92% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.41% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.68% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.87% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.67% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.01% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.28% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.25% 97.36%
CHEMBL2581 P07339 Cathepsin D 86.07% 98.95%
CHEMBL1871 P10275 Androgen Receptor 85.19% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.16% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.33% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 83.22% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.77% 89.00%
CHEMBL4208 P20618 Proteasome component C5 81.76% 90.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.12% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.37% 82.69%

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.
Strophanthus emini

Cross-Links

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PubChem 554133
LOTUS LTS0015481
wikiData Q105160263