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[9-(Furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-17-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 01f95636-dca7-4864-98ee-e5dfcedc9450
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-17-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C3C4(O3)C(CCC5(C4=CC(=O)OC5C6=COC=C6)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C3C4(O3)C(CCC5(C4=CC(=O)OC5C6=COC=C6)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
InChI InChI=1S/C32H38O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h8,10,12,14-15,18-19,23,25-27H,9,11,13H2,1-7H3
InChI Key XSNDLOKSFXICBP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O9
Molecular Weight 566.60 g/mol
Exact Mass 566.25158279 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [9-(Furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-17-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 + 0.9911 99.11%
Caco-2 - 0.7176 71.76%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7882 78.82%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior - 0.5000 50.00%
OATP1B3 inhibitior + 0.9767 97.67%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.8786 87.86%
P-glycoprotein substrate + 0.6683 66.83%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 0.8455 84.55%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition + 0.7525 75.25%
CYP2C9 inhibition - 0.7011 70.11%
CYP2C19 inhibition - 0.7364 73.64%
CYP2D6 inhibition - 0.9130 91.30%
CYP1A2 inhibition - 0.7537 75.37%
CYP2C8 inhibition + 0.7647 76.47%
CYP inhibitory promiscuity - 0.6100 61.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5316 53.16%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8847 88.47%
Skin irritation - 0.7002 70.02%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8642 86.42%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5177 51.77%
skin sensitisation - 0.7889 78.89%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5930 59.30%
Acute Oral Toxicity (c) I 0.3591 35.91%
Estrogen receptor binding + 0.8307 83.07%
Androgen receptor binding + 0.7266 72.66%
Thyroid receptor binding + 0.6857 68.57%
Glucocorticoid receptor binding + 0.8574 85.74%
Aromatase binding + 0.6740 67.40%
PPAR gamma + 0.7801 78.01%
Honey bee toxicity - 0.7123 71.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9929 99.29%

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 99.23% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.57% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.40% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.01% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 89.77% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.72% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.70% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.60% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.13% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.74% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.36% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.26% 91.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.08% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 85.09% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.02% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.53% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.96% 94.33%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.18% 98.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.21% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.00% 97.09%

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.
Xylocarpus granatum

Cross-Links

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PubChem 75082712
LOTUS LTS0275317
wikiData Q105341116