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[3-Hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-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 236d2b6e-0bbe-42f2-9800-e2e7f2ac959d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [3-hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(C)(CO)O)O)C
SMILES (Isomeric) CC(C)CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(C)(CO)O)O)C
InChI InChI=1S/C36H60O8/c1-20(2)15-28(39)44-27-11-12-32(5)24-10-13-35-18-36(35,34(24,7)26(38)17-25(32)31(27,3)4)14-9-22(35)21-16-23(43-30(21)42-8)29(40)33(6,41)19-37/h20-27,29-30,37-38,40-41H,9-19H2,1-8H3
InChI Key GSLZTOKNJMDUMN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O8
Molecular Weight 620.90 g/mol
Exact Mass 620.42881887 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9004 90.04%
Caco-2 - 0.8193 81.93%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7346 73.46%
OATP2B1 inhibitior - 0.5766 57.66%
OATP1B1 inhibitior + 0.8251 82.51%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8792 87.92%
BSEP inhibitior - 0.6654 66.54%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.5659 56.59%
CYP3A4 substrate + 0.7534 75.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8715 87.15%
CYP3A4 inhibition - 0.5491 54.91%
CYP2C9 inhibition - 0.6012 60.12%
CYP2C19 inhibition - 0.7866 78.66%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.8411 84.11%
CYP2C8 inhibition + 0.6547 65.47%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6781 67.81%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.6916 69.16%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.6018 60.18%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6381 63.81%
skin sensitisation - 0.8948 89.48%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7867 78.67%
Acute Oral Toxicity (c) I 0.3645 36.45%
Estrogen receptor binding + 0.6144 61.44%
Androgen receptor binding + 0.7756 77.56%
Thyroid receptor binding - 0.5338 53.38%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.6703 67.03%
PPAR gamma + 0.6554 65.54%
Honey bee toxicity - 0.6835 68.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9264 92.64%

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 99.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL204 P00734 Thrombin 97.02% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.71% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.23% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.92% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 94.72% 98.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.80% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.03% 89.05%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.92% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 91.37% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.19% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 90.57% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.80% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.05% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.63% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.97% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.39% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.38% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.24% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.10% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.80% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.83% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.34% 91.07%
CHEMBL236 P41143 Delta opioid receptor 84.95% 99.35%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.89% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 84.73% 91.19%
CHEMBL5028 O14672 ADAM10 84.63% 97.50%
CHEMBL2581 P07339 Cathepsin D 84.38% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.35% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.06% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.99% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.63% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.44% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.00% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.84% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.67% 99.17%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.32% 97.50%
CHEMBL1871 P10275 Androgen Receptor 81.69% 96.43%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 81.19% 92.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.16% 97.47%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.68% 98.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.60% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.53% 95.71%
CHEMBL4581 P52732 Kinesin-like protein 1 80.06% 93.18%

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.
Toona sinensis

Cross-Links

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PubChem 73066294
LOTUS LTS0029188
wikiData Q105017323