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[6-(Furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 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 0194860c-b958-42b0-9c8d-e55b63d4d849
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3CC1(C2=O)O)O)C5=COC=C5)C)C)CC(=O)OC)(C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3CC1(C2=O)O)O)C5=COC=C5)C)C)CC(=O)OC)(C)C
InChI InChI=1S/C32H40O10/c1-8-16(2)25(35)42-28-29(3,4)20(13-21(33)39-7)31(6)19-9-11-30(5)22(18(19)14-32(28,38)27(31)37)23(34)26(36)41-24(30)17-10-12-40-15-17/h8,10,12,15,19-20,23-24,28,34,38H,9,11,13-14H2,1-7H3
InChI Key RXMGRXIKBAZANJ-UHFFFAOYSA-N
Popularity 0 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 2.70
Atomic LogP (AlogP) 3.76
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 [6-(Furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 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 + 0.9816 98.16%
Caco-2 - 0.7465 74.65%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8240 82.40%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior - 0.4452 44.52%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9596 95.96%
P-glycoprotein inhibitior + 0.7762 77.62%
P-glycoprotein substrate + 0.6882 68.82%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8910 89.10%
CYP3A4 inhibition + 0.8430 84.30%
CYP2C9 inhibition - 0.8052 80.52%
CYP2C19 inhibition - 0.8676 86.76%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.8282 82.82%
CYP2C8 inhibition + 0.6512 65.12%
CYP inhibitory promiscuity - 0.7686 76.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.5125 51.25%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8812 88.12%
Skin irritation - 0.5452 54.52%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.8040 80.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6274 62.74%
skin sensitisation - 0.8672 86.72%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6112 61.12%
Acute Oral Toxicity (c) I 0.8378 83.78%
Estrogen receptor binding + 0.8420 84.20%
Androgen receptor binding + 0.7516 75.16%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.8336 83.36%
Aromatase binding + 0.6774 67.74%
PPAR gamma + 0.7540 75.40%
Honey bee toxicity - 0.6983 69.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9920 99.20%

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 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.23% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.51% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.29% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.32% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.30% 91.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.61% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.19% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.40% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.39% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.14% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 84.66% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.21% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.03% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.31% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.82% 96.00%
CHEMBL5028 O14672 ADAM10 81.43% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.21% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.75% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.71% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.31% 91.07%
CHEMBL255 P29275 Adenosine A2b receptor 80.04% 98.59%

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 mahagoni

Cross-Links

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PubChem 75082537
LOTUS LTS0118516
wikiData Q105247142