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[6-(Furan-3-yl)-13-hydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-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 a9c44c1d-6503-4b67-9f7d-17b16ca7fb55
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-13-hydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H40O10/c1-8-16(2)25(35)42-28-29(3,4)23(22(34)26(36)39-7)31(6)19-9-11-30(5)20(18(19)14-32(28,38)27(31)37)13-21(33)41-24(30)17-10-12-40-15-17/h8,10,12,15,19,22-24,28,34,38H,9,11,13-14H2,1-7H3
InChI Key BEPQSACHIBDHIF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O10
Molecular Weight 584.70 g/mol
Exact Mass 584.26214747 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 10
H-Bond Donor 2
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)-13-hydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-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 + 0.9893 98.93%
Caco-2 - 0.7565 75.65%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8154 81.54%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.6862 68.62%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9487 94.87%
P-glycoprotein inhibitior + 0.7854 78.54%
P-glycoprotein substrate + 0.6326 63.26%
CYP3A4 substrate + 0.7100 71.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8910 89.10%
CYP3A4 inhibition + 0.8274 82.74%
CYP2C9 inhibition - 0.8295 82.95%
CYP2C19 inhibition - 0.9034 90.34%
CYP2D6 inhibition - 0.9215 92.15%
CYP1A2 inhibition - 0.8423 84.23%
CYP2C8 inhibition + 0.6023 60.23%
CYP inhibitory promiscuity - 0.8875 88.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4990 49.90%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8861 88.61%
Skin irritation - 0.5957 59.57%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.7640 76.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4535 45.35%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7084 70.84%
Acute Oral Toxicity (c) I 0.7569 75.69%
Estrogen receptor binding + 0.8262 82.62%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding + 0.5788 57.88%
Glucocorticoid receptor binding + 0.8441 84.41%
Aromatase binding + 0.6725 67.25%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.6977 69.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9908 99.08%

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 99.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.84% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.15% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.13% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.85% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.96% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.77% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.52% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.20% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.97% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.61% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.84% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.74% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.49% 91.07%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.17% 91.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.92% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.67% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.44% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.76% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.67% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.48% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.44% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.27% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.64% 98.75%
CHEMBL2039 P27338 Monoamine oxidase B 80.29% 92.51%
CHEMBL5028 O14672 ADAM10 80.00% 97.50%

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.
Swietenia mahogani

Cross-Links

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PubChem 72992633
LOTUS LTS0141955
wikiData Q104933336