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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]octadecan-17-yl] 2-methylbutanoate

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 d64a5ab5-9951-4b2d-a52c-6e4e8acd5f22
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-methylbutanoate
SMILES (Canonical) CCC(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) CCC(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/C32H42O9/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/h10,12,15-16,18-20,23,25-27H,8-9,11,13-14H2,1-7H3
InChI Key JFCFHKVHDISZHG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O9
Molecular Weight 570.70 g/mol
Exact Mass 570.28288291 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 6

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-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9861 98.61%
Caco-2 - 0.7600 76.00%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7406 74.06%
OATP2B1 inhibitior - 0.7235 72.35%
OATP1B1 inhibitior - 0.3742 37.42%
OATP1B3 inhibitior + 0.9831 98.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9315 93.15%
P-glycoprotein inhibitior + 0.8005 80.05%
P-glycoprotein substrate + 0.6654 66.54%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition + 0.6631 66.31%
CYP2C9 inhibition - 0.6878 68.78%
CYP2C19 inhibition - 0.7067 70.67%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition + 0.7537 75.37%
CYP inhibitory promiscuity - 0.7861 78.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6496 64.96%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8919 89.19%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.7464 74.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7890 78.90%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5104 51.04%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.4716 47.16%
Acute Oral Toxicity (c) III 0.3690 36.90%
Estrogen receptor binding + 0.8104 81.04%
Androgen receptor binding + 0.7247 72.47%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.8296 82.96%
Aromatase binding + 0.7015 70.15%
PPAR gamma + 0.7441 74.41%
Honey bee toxicity - 0.7350 73.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9933 99.33%

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 98.85% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.31% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.93% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 95.37% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.18% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.90% 92.62%
CHEMBL299 P17252 Protein kinase C alpha 89.24% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 88.87% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.35% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.34% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.62% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.13% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.22% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.40% 99.23%
CHEMBL5028 O14672 ADAM10 82.34% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.66% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.57% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.28% 97.25%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.77% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.61% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.59% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.33% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.30% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.19% 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.
Cipadessa baccifera

Cross-Links

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PubChem 74070867
LOTUS LTS0171207
wikiData Q104169456