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[(1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

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 6c049922-20af-4bf4-97d3-99b832264390
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [(1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H40O10/c1-8-16(2)25(35)42-28-29(3,4)23(22(34)26(36)39-7)31(6)19-9-11-30(5)20(18(19)14-32(28,38)27(31)37)13-21(33)41-24(30)17-10-12-40-15-17/h8,10,12,14-15,19-20,22-24,28,34,38H,9,11,13H2,1-7H3/b16-8+/t19-,20-,22-,23-,24-,28-,30+,31+,32-/m0/s1
InChI Key OQEZZZJNCCREES-SSHHOTNYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O10
Molecular Weight 584.70 g/mol
Exact Mass 584.26214747 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.7707 77.07%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8135 81.35%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior - 0.4784 47.84%
OATP1B3 inhibitior + 0.8986 89.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9128 91.28%
P-glycoprotein inhibitior + 0.7961 79.61%
P-glycoprotein substrate + 0.6654 66.54%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8910 89.10%
CYP3A4 inhibition + 0.7528 75.28%
CYP2C9 inhibition - 0.8230 82.30%
CYP2C19 inhibition - 0.8882 88.82%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.8013 80.13%
CYP2C8 inhibition + 0.6220 62.20%
CYP inhibitory promiscuity - 0.8266 82.66%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4804 48.04%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8888 88.88%
Skin irritation - 0.6314 63.14%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.6740 67.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4244 42.44%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5051 50.51%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5853 58.53%
Acute Oral Toxicity (c) I 0.7053 70.53%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.7270 72.70%
Thyroid receptor binding + 0.5985 59.85%
Glucocorticoid receptor binding + 0.8212 82.12%
Aromatase binding + 0.6112 61.12%
PPAR gamma + 0.7492 74.92%
Honey bee toxicity - 0.6890 68.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.04% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.19% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.95% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.46% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.25% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.77% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.07% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.48% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.64% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.37% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.58% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.79% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.79% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.65% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.51% 91.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.43% 95.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.36% 89.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.23% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 83.14% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.94% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.83% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.63% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.36% 94.33%
CHEMBL3524 P56524 Histone deacetylase 4 81.27% 92.97%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.90% 91.07%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.55% 80.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.11% 85.14%

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.
Swietenia mahogani

Cross-Links

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PubChem 163189002
LOTUS LTS0175876
wikiData Q105196753