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[6-(Furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-(2-methylbutanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-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 2e5d644e-d36c-43e7-a657-dc2426708e56
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-(2-methylbutanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C2(CC3(C1(C(=O)C4=C5CC(=O)OC(C5(CCC4C3(C2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C(C)CC)C
SMILES (Isomeric) CCC(C)C(=O)OC1C2(CC3(C1(C(=O)C4=C5CC(=O)OC(C5(CCC4C3(C2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C(C)CC)C
InChI InChI=1S/C37H48O11/c1-9-19(3)30(41)47-32-34(6)18-36(48-31(42)20(4)10-2)35(7,24(34)16-25(38)44-8)22-11-13-33(5)23(27(22)28(40)37(32,36)43)15-26(39)46-29(33)21-12-14-45-17-21/h12,14,17,19-20,22,24,29,32,43H,9-11,13,15-16,18H2,1-8H3
InChI Key NCGGTAGKBPGAMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O11
Molecular Weight 668.80 g/mol
Exact Mass 668.31966234 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(Furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-(2-methylbutanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-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 + 0.9917 99.17%
Caco-2 - 0.8029 80.29%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7914 79.14%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior - 0.3982 39.82%
OATP1B3 inhibitior - 0.4637 46.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9603 96.03%
P-glycoprotein inhibitior + 0.7917 79.17%
P-glycoprotein substrate + 0.6804 68.04%
CYP3A4 substrate + 0.6996 69.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8959 89.59%
CYP3A4 inhibition + 0.6513 65.13%
CYP2C9 inhibition - 0.7846 78.46%
CYP2C19 inhibition - 0.7807 78.07%
CYP2D6 inhibition - 0.9245 92.45%
CYP1A2 inhibition - 0.7705 77.05%
CYP2C8 inhibition + 0.7315 73.15%
CYP inhibitory promiscuity - 0.6440 64.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4809 48.09%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.5656 56.56%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6603 66.03%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5584 55.84%
skin sensitisation - 0.8942 89.42%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8106 81.06%
Acute Oral Toxicity (c) I 0.5578 55.78%
Estrogen receptor binding + 0.8030 80.30%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding + 0.5997 59.97%
Glucocorticoid receptor binding + 0.8271 82.71%
Aromatase binding + 0.7209 72.09%
PPAR gamma + 0.7850 78.50%
Honey bee toxicity - 0.7945 79.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9955 99.55%

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 99.49% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.88% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.80% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.11% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.75% 96.38%
CHEMBL4040 P28482 MAP kinase ERK2 91.68% 83.82%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.77% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.68% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.58% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.37% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.74% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.74% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.39% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 85.45% 92.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.98% 91.38%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.88% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.10% 85.14%
CHEMBL5028 O14672 ADAM10 83.63% 97.50%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 83.43% 97.25%
CHEMBL4208 P20618 Proteasome component C5 82.59% 90.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.58% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.40% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.22% 94.80%
CHEMBL255 P29275 Adenosine A2b receptor 81.19% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.58% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.36% 100.00%

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 moluccensis

Cross-Links

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PubChem 75148991
LOTUS LTS0163229
wikiData Q105177181