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[3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-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 3a5ce703-8fe2-487a-9a29-0a7aefb09b31
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [3-hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-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)C)O)C
SMILES (Isomeric) CC(C)CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(=C)C)O)C
InChI InChI=1S/C36H58O6/c1-20(2)16-29(38)42-28-12-13-33(7)25-11-14-35-19-36(35,34(25,8)27(37)18-26(33)32(28,5)6)15-10-23(35)22-17-24(30(39)21(3)4)41-31(22)40-9/h20,22-28,30-31,37,39H,3,10-19H2,1-2,4-9H3
InChI Key QKYRXJPOAYLBSX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O6
Molecular Weight 586.80 g/mol
Exact Mass 586.42333957 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.67
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-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 + 0.9882 98.82%
Caco-2 - 0.7932 79.32%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7235 72.35%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8192 81.92%
OATP1B3 inhibitior + 0.8325 83.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5788 57.88%
P-glycoprotein inhibitior + 0.6951 69.51%
P-glycoprotein substrate + 0.5653 56.53%
CYP3A4 substrate + 0.7524 75.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition + 0.7613 76.13%
CYP2C9 inhibition - 0.5112 51.12%
CYP2C19 inhibition - 0.6052 60.52%
CYP2D6 inhibition - 0.9166 91.66%
CYP1A2 inhibition - 0.7215 72.15%
CYP2C8 inhibition + 0.6238 62.38%
CYP inhibitory promiscuity - 0.6914 69.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6192 61.92%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.5778 57.78%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6467 64.67%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6833 68.33%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8072 80.72%
Acute Oral Toxicity (c) I 0.3718 37.18%
Estrogen receptor binding + 0.6413 64.13%
Androgen receptor binding + 0.7714 77.14%
Thyroid receptor binding - 0.5443 54.43%
Glucocorticoid receptor binding + 0.6490 64.90%
Aromatase binding + 0.7031 70.31%
PPAR gamma + 0.6460 64.60%
Honey bee toxicity - 0.6352 63.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9951 99.51%

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 98.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.52% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.49% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 95.22% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.80% 85.14%
CHEMBL204 P00734 Thrombin 93.00% 96.01%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.90% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.88% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.82% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.40% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.00% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.90% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 89.81% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.96% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.85% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.44% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.68% 89.00%
CHEMBL233 P35372 Mu opioid receptor 87.37% 97.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.00% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.94% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.99% 97.14%
CHEMBL2581 P07339 Cathepsin D 85.22% 98.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.08% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.29% 94.33%
CHEMBL1871 P10275 Androgen Receptor 83.23% 96.43%
CHEMBL5028 O14672 ADAM10 82.70% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.96% 95.36%
CHEMBL2996 Q05655 Protein kinase C delta 81.95% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.31% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.27% 99.17%

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 73039482
LOTUS LTS0112708
wikiData Q105223417