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[6-(Furan-3-yl)-15,16-dihydroxy-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]octadecan-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 79b10aa6-73e9-4055-9260-ed7cfdaa095a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-15,16-dihydroxy-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]octadecan-14-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C(C2(C3CCC4(C(C35C(C1(C2(O5)O)O)OC(=O)C(C)C)CC(=O)OC4C6=COC=C6)C)C)CC(=O)OC)(C)C
SMILES (Isomeric) CCC(C)C(=O)OC1C(C(C2(C3CCC4(C(C35C(C1(C2(O5)O)O)OC(=O)C(C)C)CC(=O)OC4C6=COC=C6)C)C)CC(=O)OC)(C)C
InChI InChI=1S/C36H50O12/c1-10-19(4)28(40)47-29-31(5,6)22(15-24(37)43-9)33(8)21-11-13-32(7)23(16-25(38)45-26(32)20-12-14-44-17-20)34(21)30(46-27(39)18(2)3)35(29,41)36(33,42)48-34/h12,14,17-19,21-23,26,29-30,41-42H,10-11,13,15-16H2,1-9H3
InChI Key FYBBXQFDHREXPF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O12
Molecular Weight 674.80 g/mol
Exact Mass 674.33022703 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 12
H-Bond Donor 2
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)-15,16-dihydroxy-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]octadecan-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 + 0.9203 92.03%
Caco-2 - 0.8219 82.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7823 78.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4279 42.79%
OATP1B3 inhibitior - 0.2215 22.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8577 85.77%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.6450 64.50%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition + 0.5952 59.52%
CYP2C9 inhibition - 0.7986 79.86%
CYP2C19 inhibition - 0.8030 80.30%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.8794 87.94%
CYP2C8 inhibition + 0.7532 75.32%
CYP inhibitory promiscuity - 0.8648 86.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.7078 70.78%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6647 66.47%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5704 57.04%
skin sensitisation - 0.9042 90.42%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7355 73.55%
Acute Oral Toxicity (c) I 0.4445 44.45%
Estrogen receptor binding + 0.7575 75.75%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding + 0.5927 59.27%
Glucocorticoid receptor binding + 0.7669 76.69%
Aromatase binding + 0.7071 70.71%
PPAR gamma + 0.7499 74.99%
Honey bee toxicity - 0.7502 75.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9891 98.91%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.38% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.92% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.52% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 91.88% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.70% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.13% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.86% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.63% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.53% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.87% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.70% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 82.62% 98.03%
CHEMBL5028 O14672 ADAM10 82.58% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.15% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.30% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.07% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.83% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.29% 94.00%

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 75254606
LOTUS LTS0239747
wikiData Q105004389