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[1-Acetyloxy-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-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 fb8c7575-0c2d-4c58-b43c-600c85d183f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [1-acetyloxy-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H42O11/c1-16(2)25(37)42-27-29(4,5)20(13-22(35)39-8)31(7)19-9-11-30(6)21(14-23(36)41-24(30)18-10-12-40-15-18)32(19)28(44-32)33(27,26(31)38)43-17(3)34/h10,12,15-16,19-21,24,27-28H,9,11,13-14H2,1-8H3
InChI Key COKNSFVQXLZHTF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O11
Molecular Weight 614.70 g/mol
Exact Mass 614.27271215 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-Acetyloxy-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-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 + 0.9733 97.33%
Caco-2 - 0.7922 79.22%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7666 76.66%
OATP2B1 inhibitior - 0.7167 71.67%
OATP1B1 inhibitior - 0.4694 46.94%
OATP1B3 inhibitior + 0.9795 97.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9453 94.53%
P-glycoprotein inhibitior + 0.8311 83.11%
P-glycoprotein substrate + 0.6526 65.26%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition + 0.6821 68.21%
CYP2C9 inhibition - 0.7797 77.97%
CYP2C19 inhibition - 0.7632 76.32%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.8631 86.31%
CYP2C8 inhibition + 0.7263 72.63%
CYP inhibitory promiscuity - 0.8615 86.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6097 60.97%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8622 86.22%
Skin irritation - 0.7527 75.27%
Skin corrosion - 0.9104 91.04%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7005 70.05%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5481 54.81%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6575 65.75%
Acute Oral Toxicity (c) I 0.3235 32.35%
Estrogen receptor binding + 0.8024 80.24%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding + 0.6190 61.90%
Glucocorticoid receptor binding + 0.8113 81.13%
Aromatase binding + 0.6844 68.44%
PPAR gamma + 0.7823 78.23%
Honey bee toxicity - 0.7051 70.51%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9866 98.66%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.24% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.40% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.53% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.28% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.37% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.33% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.07% 97.79%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.15% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.78% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.32% 86.33%
CHEMBL5028 O14672 ADAM10 83.45% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.97% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.30% 91.19%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.93% 83.10%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.80% 91.38%
CHEMBL299 P17252 Protein kinase C alpha 81.72% 98.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.60% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 81.12% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.95% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.57% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.34% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.19% 94.33%

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.
There are no matching plants.

Cross-Links

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PubChem 162885152
LOTUS LTS0028383
wikiData Q103817903