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[6-(Furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-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 4280156c-7a2c-4009-96b7-1ef92bf36a41
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O11/c1-10-19(4)31(40)45-28-26-29(46-30(39)18(2)3)35-21(34(8,36(26,41)47-35)22(32(28,5)6)15-24(37)42-9)11-13-33(7)23(35)16-25(38)44-27(33)20-12-14-43-17-20/h12,14,16-19,21-22,26-29,41H,10-11,13,15H2,1-9H3
InChI Key NORWYCHDMKGQHJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O11
Molecular Weight 656.80 g/mol
Exact Mass 656.31966234 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 8

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-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-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 + 0.9882 98.82%
Caco-2 - 0.8087 80.87%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7818 78.18%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior - 0.5753 57.53%
OATP1B3 inhibitior - 0.4822 48.22%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9573 95.73%
P-glycoprotein inhibitior + 0.8020 80.20%
P-glycoprotein substrate + 0.6416 64.16%
CYP3A4 substrate + 0.6971 69.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition + 0.8355 83.55%
CYP2C9 inhibition - 0.7166 71.66%
CYP2C19 inhibition - 0.7605 76.05%
CYP2D6 inhibition - 0.8927 89.27%
CYP1A2 inhibition - 0.7892 78.92%
CYP2C8 inhibition + 0.7448 74.48%
CYP inhibitory promiscuity - 0.5631 56.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4245 42.45%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.6030 60.30%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis - 0.6307 63.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7048 70.48%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5896 58.96%
skin sensitisation - 0.8472 84.72%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7198 71.98%
Acute Oral Toxicity (c) I 0.5078 50.78%
Estrogen receptor binding + 0.7696 76.96%
Androgen receptor binding + 0.7643 76.43%
Thyroid receptor binding + 0.6381 63.81%
Glucocorticoid receptor binding + 0.7963 79.63%
Aromatase binding + 0.7213 72.13%
PPAR gamma + 0.7455 74.55%
Honey bee toxicity - 0.7149 71.49%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9907 99.07%

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 97.96% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.13% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.05% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.47% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 89.31% 90.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.51% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.39% 94.33%
CHEMBL2581 P07339 Cathepsin D 85.77% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.49% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.40% 94.80%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.56% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.48% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.26% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.96% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.93% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.86% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 83.83% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.97% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.62% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 81.81% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.58% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.56% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.01% 80.00%

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 rumphii

Cross-Links

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PubChem 75254607
LOTUS LTS0080299
wikiData Q105182738