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[6-(Furan-3-yl)-16-hydroxy-1,5,10,15-tetramethyl-11-(2-methylbut-2-enoyloxy)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-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 f19a3aa8-66d9-4f73-910b-d3151de17e94
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-16-hydroxy-1,5,10,15-tetramethyl-11-(2-methylbut-2-enoyloxy)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CCC5(C(CC=C5C4(C3OC(=O)C(=CC)C)C)C6=COC=C6)C)C)C)O
SMILES (Isomeric) CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CCC5(C(CC=C5C4(C3OC(=O)C(=CC)C)C)C6=COC=C6)C)C)C)O
InChI InChI=1S/C36H48O7/c1-9-20(3)31(38)42-27-17-26(37)34(6)19-41-28-29(34)36(27,8)25-13-15-33(5)23(22-14-16-40-18-22)11-12-24(33)35(25,7)30(28)43-32(39)21(4)10-2/h9-10,12,14,16,18,23,25-30,37H,11,13,15,17,19H2,1-8H3
InChI Key WEMFUFMJQFVTSW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O7
Molecular Weight 592.80 g/mol
Exact Mass 592.34000387 g/mol
Topological Polar Surface Area (TPSA) 95.20 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 7
H-Bond Donor 1
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)-16-hydroxy-1,5,10,15-tetramethyl-11-(2-methylbut-2-enoyloxy)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-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 + 0.9964 99.64%
Caco-2 - 0.7278 72.78%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8651 86.51%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.7502 75.02%
OATP1B3 inhibitior + 0.8683 86.83%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7614 76.14%
BSEP inhibitior + 0.9962 99.62%
P-glycoprotein inhibitior + 0.8582 85.82%
P-glycoprotein substrate + 0.5503 55.03%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8608 86.08%
CYP3A4 inhibition + 0.5135 51.35%
CYP2C9 inhibition - 0.7026 70.26%
CYP2C19 inhibition - 0.9102 91.02%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.8536 85.36%
CYP2C8 inhibition + 0.7549 75.49%
CYP inhibitory promiscuity - 0.9076 90.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4180 41.80%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.5318 53.18%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8002 80.02%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5416 54.16%
skin sensitisation - 0.9116 91.16%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5777 57.77%
Acute Oral Toxicity (c) I 0.6170 61.70%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7105 71.05%
Thyroid receptor binding + 0.6444 64.44%
Glucocorticoid receptor binding + 0.8321 83.21%
Aromatase binding + 0.7192 71.92%
PPAR gamma + 0.7454 74.54%
Honey bee toxicity - 0.6948 69.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9963 99.63%

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 98.12% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.64% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.62% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.02% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.71% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.06% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.96% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.90% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.58% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.57% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.03% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.44% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.49% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.44% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.32% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.04% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.77% 95.89%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.99% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.42% 97.28%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.03% 92.94%

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.
Melia dubia

Cross-Links

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PubChem 131887238
LOTUS LTS0114538
wikiData Q105303145