PlantaeDB Logo
Login Sign-up

[6-(Furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-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

Top
Internal ID d5448fcd-0dc4-416f-9ef9-43ad661fef13
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC12C(C3(CC1(C(C3CC(=O)OC)(C4=C(C2=O)C5=CC(=O)OC(C5(CC4)C)C6=COC=C6)C)O)C)OC(=O)C(C)C
SMILES (Isomeric) CCC(C)C(=O)OC12C(C3(CC1(C(C3CC(=O)OC)(C4=C(C2=O)C5=CC(=O)OC(C5(CC4)C)C6=COC=C6)C)O)C)OC(=O)C(C)C
InChI InChI=1S/C36H44O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3
InChI Key RZIFAGUIEOVMSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H44O11
Molecular Weight 652.70 g/mol
Exact Mass 652.28836222 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-(Furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] 2-methylbutanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.7973 79.73%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7993 79.93%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior - 0.4350 43.50%
OATP1B3 inhibitior + 0.8149 81.49%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.8354 83.54%
P-glycoprotein substrate + 0.6796 67.96%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8959 89.59%
CYP3A4 inhibition + 0.9269 92.69%
CYP2C9 inhibition - 0.7755 77.55%
CYP2C19 inhibition - 0.8036 80.36%
CYP2D6 inhibition - 0.8939 89.39%
CYP1A2 inhibition - 0.8474 84.74%
CYP2C8 inhibition + 0.7304 73.04%
CYP inhibitory promiscuity - 0.7098 70.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4292 42.92%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.5338 53.38%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5214 52.14%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5831 58.31%
skin sensitisation - 0.8652 86.52%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7502 75.02%
Acute Oral Toxicity (c) I 0.6043 60.43%
Estrogen receptor binding + 0.8141 81.41%
Androgen receptor binding + 0.7764 77.64%
Thyroid receptor binding + 0.6548 65.48%
Glucocorticoid receptor binding + 0.8285 82.85%
Aromatase binding + 0.7181 71.81%
PPAR gamma + 0.8063 80.63%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9944 99.44%

Targets

Top

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 98.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.40% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 90.43% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 90.40% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.11% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.93% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.79% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.69% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.54% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.52% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.46% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.28% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.89% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.73% 91.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.37% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.20% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.21% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 81.45% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.95% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.30% 98.75%

Plants that contains it

Top
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

Top
PubChem 75150111
LOTUS LTS0055550
wikiData Q105248399