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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-methylpropanoate

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 5b0128cc-a404-4121-9f31-e3d962b5c88e
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-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,16-18,20-22,25,28-29,40-41H,10,12,14-15H2,1-9H3
InChI Key CLLFPOXCTCCLKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48O12
Molecular Weight 660.70 g/mol
Exact Mass 660.31457696 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.86
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 7

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-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8645 86.45%
Caco-2 - 0.8297 82.97%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8248 82.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4670 46.70%
OATP1B3 inhibitior + 0.7927 79.27%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8046 80.46%
P-glycoprotein inhibitior + 0.7345 73.45%
P-glycoprotein substrate + 0.5896 58.96%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.5778 57.78%
CYP2C9 inhibition - 0.8327 83.27%
CYP2C19 inhibition - 0.8530 85.30%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.8947 89.47%
CYP2C8 inhibition + 0.6950 69.50%
CYP inhibitory promiscuity - 0.9116 91.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5608 56.08%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8818 88.18%
Skin irritation - 0.7047 70.47%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3875 38.75%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5954 59.54%
skin sensitisation - 0.9115 91.15%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6321 63.21%
Acute Oral Toxicity (c) I 0.6108 61.08%
Estrogen receptor binding + 0.7574 75.74%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.7321 73.21%
Aromatase binding + 0.7120 71.20%
PPAR gamma + 0.7617 76.17%
Honey bee toxicity - 0.7618 76.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9837 98.37%

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 96.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.14% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.54% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 91.87% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.97% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.39% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.62% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 87.19% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.07% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.36% 97.25%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.86% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.98% 91.24%
CHEMBL5028 O14672 ADAM10 83.86% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.85% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.52% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.05% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 80.88% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.83% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.42% 99.23%

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 73226664
LOTUS LTS0119654
wikiData Q104963588