[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]octadecan-17-yl] 2-methylbut-2-enoate

Details

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Internal ID a854e4e2-6afc-4eeb-9ca3-7040509ebb4e
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]octadecan-17-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C3C4(O3)C(CCC5(C4CC(=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(C4CC(=O)OC5C6=COC=C6)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
InChI InChI=1S/C32H40O9/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/h8,10,12,15,18-20,23,25-27H,9,11,13-14H2,1-7H3
InChI Key WJTLNWJEHRBGSF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O9
Molecular Weight 568.70 g/mol
Exact Mass 568.26723285 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.74
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]octadecan-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 + 0.9888 98.88%
Caco-2 - 0.7354 73.54%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7868 78.68%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior - 0.4452 44.52%
OATP1B3 inhibitior + 0.9739 97.39%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.8539 85.39%
P-glycoprotein substrate + 0.6332 63.32%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 0.8455 84.55%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition + 0.7120 71.20%
CYP2C9 inhibition - 0.7211 72.11%
CYP2C19 inhibition - 0.7339 73.39%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.7546 75.46%
CYP2C8 inhibition + 0.7556 75.56%
CYP inhibitory promiscuity - 0.6393 63.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5907 59.07%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8727 87.27%
Skin irritation - 0.7120 71.20%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8502 85.02%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5032 50.32%
skin sensitisation - 0.8055 80.55%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7698 76.98%
Acute Oral Toxicity (c) I 0.4059 40.59%
Estrogen receptor binding + 0.8357 83.57%
Androgen receptor binding + 0.7156 71.56%
Thyroid receptor binding + 0.6340 63.40%
Glucocorticoid receptor binding + 0.8445 84.45%
Aromatase binding + 0.7152 71.52%
PPAR gamma + 0.7617 76.17%
Honey bee toxicity - 0.6938 69.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9968 99.68%

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 98.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.47% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.79% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.07% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 89.94% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.06% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.96% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.89% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.40% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.69% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.33% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.09% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 83.00% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.60% 94.33%
CHEMBL5028 O14672 ADAM10 80.84% 97.50%
CHEMBL2581 P07339 Cathepsin D 80.76% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.57% 99.17%

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
Xylocarpus granatum

Cross-Links

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PubChem 72733157
LOTUS LTS0239448
wikiData Q105307075