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[3-Acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate

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 56acd1d9-14d2-47a0-b55f-f0303e19e985
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [3-acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H60O11/c1-21(41)46-31-14-15-37(10)29-13-16-39-20-40(39,38(29,11)32(47-22(2)42)19-30(37)35(31,6)7)17-12-27(39)26-18-28(50-34(26)49-24(4)44)33(48-23(3)43)36(8,9)51-25(5)45/h26-34H,12-20H2,1-11H3
InChI Key MPUXRIPOXUIXNC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O11
Molecular Weight 716.90 g/mol
Exact Mass 716.41356273 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Acetyloxy-15-[2-acetyloxy-5-(1,2-diacetyloxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9869 98.69%
Caco-2 - 0.8355 83.55%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7192 71.92%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8160 81.60%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8938 89.38%
P-glycoprotein inhibitior + 0.8047 80.47%
P-glycoprotein substrate - 0.5584 55.84%
CYP3A4 substrate + 0.7456 74.56%
CYP2C9 substrate - 0.8089 80.89%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.6282 62.82%
CYP2C9 inhibition - 0.7063 70.63%
CYP2C19 inhibition - 0.6642 66.42%
CYP2D6 inhibition - 0.9617 96.17%
CYP1A2 inhibition - 0.8186 81.86%
CYP2C8 inhibition + 0.6515 65.15%
CYP inhibitory promiscuity - 0.9150 91.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6200 62.00%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.6629 66.29%
Skin corrosion - 0.8575 85.75%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4169 41.69%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5923 59.23%
skin sensitisation - 0.8466 84.66%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6080 60.80%
Acute Oral Toxicity (c) III 0.4530 45.30%
Estrogen receptor binding + 0.7504 75.04%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding - 0.5076 50.76%
Glucocorticoid receptor binding + 0.7676 76.76%
Aromatase binding + 0.7313 73.13%
PPAR gamma + 0.7563 75.63%
Honey bee toxicity - 0.5959 59.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9919 99.19%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.70% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.95% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.88% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 92.93% 98.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.48% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 91.33% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.64% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.16% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.61% 98.75%
CHEMBL236 P41143 Delta opioid receptor 89.14% 99.35%
CHEMBL233 P35372 Mu opioid receptor 88.39% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.79% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.52% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.23% 89.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.72% 96.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.32% 95.71%
CHEMBL5028 O14672 ADAM10 84.98% 97.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.93% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.66% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.17% 91.07%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.92% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.78% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.79% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.70% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 82.00% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.89% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.64% 91.03%
CHEMBL2581 P07339 Cathepsin D 80.55% 98.95%
CHEMBL204 P00734 Thrombin 80.47% 96.01%

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.
Guarea jamaicensis

Cross-Links

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PubChem 163002702
LOTUS LTS0271737
wikiData Q105169763