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[14-Acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-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 17379fd2-f4e3-42e3-ad5a-4da9981fd8e2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [14-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C(C(C(C3(C2(OC14C3CCC5(C4=CC(=O)OC5C6=COC=C6)C)O)C)CC(=O)OC)(C)C)OC(=O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C(C(C(C3(C2(OC14C3CCC5(C4=CC(=O)OC5C6=COC=C6)C)O)C)CC(=O)OC)(C)C)OC(=O)C
InChI InChI=1S/C34H42O11/c1-9-17(2)29(38)44-28-25-27(42-18(3)35)30(4,5)21(14-23(36)40-8)32(7)20-10-12-31(6)22(33(20,28)45-34(25,32)39)15-24(37)43-26(31)19-11-13-41-16-19/h9,11,13,15-16,20-21,25-28,39H,10,12,14H2,1-8H3
InChI Key VPVLYIPPCXZCCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O11
Molecular Weight 626.70 g/mol
Exact Mass 626.27271215 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-Acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-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 + 0.9808 98.08%
Caco-2 - 0.7814 78.14%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8170 81.70%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior - 0.6905 69.05%
OATP1B3 inhibitior - 0.6120 61.20%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9899 98.99%
P-glycoprotein inhibitior + 0.8514 85.14%
P-glycoprotein substrate + 0.5916 59.16%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 0.8181 81.81%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition + 0.7289 72.89%
CYP2C9 inhibition - 0.7407 74.07%
CYP2C19 inhibition - 0.8143 81.43%
CYP2D6 inhibition - 0.9021 90.21%
CYP1A2 inhibition - 0.7802 78.02%
CYP2C8 inhibition + 0.7496 74.96%
CYP inhibitory promiscuity - 0.6757 67.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4449 44.49%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8880 88.80%
Skin irritation - 0.6136 61.36%
Skin corrosion - 0.9152 91.52%
Ames mutagenesis - 0.6448 64.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7531 75.31%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5747 57.47%
skin sensitisation - 0.8497 84.97%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6002 60.02%
Acute Oral Toxicity (c) I 0.6904 69.04%
Estrogen receptor binding + 0.8028 80.28%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding + 0.6509 65.09%
Glucocorticoid receptor binding + 0.8156 81.56%
Aromatase binding + 0.7393 73.93%
PPAR gamma + 0.7492 74.92%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9865 98.65%

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 98.31% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.64% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.46% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.36% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 89.22% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.32% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.22% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.22% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.33% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.00% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.69% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.13% 91.19%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.00% 80.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.95% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.95% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.74% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.53% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.05% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.95% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.60% 95.71%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.91% 98.99%

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 granatum

Cross-Links

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PubChem 73306402
LOTUS LTS0148259
wikiData Q105291042