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[15-[5-(3,3-Dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 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 c36cda23-b278-4a89-afaa-eba33c34545a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [15-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6O)C7C(O7)(C)C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6O)C7C(O7)(C)C)C
InChI InChI=1S/C35H54O6/c1-9-19(2)28(37)40-26-12-13-32(7)23-11-14-34-18-35(34,33(23,8)25(36)17-24(32)30(26,3)4)15-10-21(34)20-16-22(39-29(20)38)27-31(5,6)41-27/h9,20-27,29,36,38H,10-18H2,1-8H3
InChI Key OJTIBMZXQHXUNC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O6
Molecular Weight 570.80 g/mol
Exact Mass 570.39203944 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-[5-(3,3-Dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 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 + 0.9887 98.87%
Caco-2 - 0.7709 77.09%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7430 74.30%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.8249 82.49%
OATP1B3 inhibitior + 0.8604 86.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.7370 73.70%
P-glycoprotein inhibitior + 0.6863 68.63%
P-glycoprotein substrate - 0.5759 57.59%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.5131 51.31%
CYP2C9 inhibition - 0.6290 62.90%
CYP2C19 inhibition - 0.7239 72.39%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition - 0.7324 73.24%
CYP2C8 inhibition + 0.6395 63.95%
CYP inhibitory promiscuity - 0.8340 83.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4708 47.08%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9322 93.22%
Skin irritation - 0.5486 54.86%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4608 46.08%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.7591 75.91%
skin sensitisation - 0.8101 81.01%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5993 59.93%
Acute Oral Toxicity (c) I 0.5756 57.56%
Estrogen receptor binding + 0.7006 70.06%
Androgen receptor binding + 0.7662 76.62%
Thyroid receptor binding + 0.5146 51.46%
Glucocorticoid receptor binding + 0.6577 65.77%
Aromatase binding + 0.7197 71.97%
PPAR gamma + 0.6617 66.17%
Honey bee toxicity - 0.6198 61.98%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9927 99.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.37% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.12% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.69% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 89.45% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.97% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.96% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.25% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.12% 97.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.35% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 85.97% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.35% 95.50%
CHEMBL204 P00734 Thrombin 84.07% 96.01%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.68% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.47% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.26% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.23% 97.25%
CHEMBL1871 P10275 Androgen Receptor 81.46% 96.43%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.42% 98.99%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.28% 82.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.08% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.83% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.73% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.66% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.45% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 80.20% 98.10%

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.
Aglaia crassinervia

Cross-Links

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PubChem 73150602
LOTUS LTS0098925
wikiData Q105193275