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[7,12,16-Trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 11-(3-pentyloxiran-2-yl)undec-9-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 82401e25-d6cc-4264-a168-e62637ac14d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 11-(3-pentyloxiran-2-yl)undec-9-enoate
SMILES (Canonical) CCCCCC1C(O1)CC=CCCCCCCCC(=O)OC2CCC34CC35CCC6(C(CCC6(C5CCC4C2C)C)C(C)CCC(=C)C(C)C)C
SMILES (Isomeric) CCCCCC1C(O1)CC=CCCCCCCCC(=O)OC2CCC34CC35CCC6(C(CCC6(C5CCC4C2C)C)C(C)CCC(=C)C(C)C)C
InChI InChI=1S/C48H80O3/c1-9-10-17-20-41-42(50-41)21-18-15-13-11-12-14-16-19-22-44(49)51-40-28-30-47-33-48(47)32-31-45(7)38(36(5)24-23-35(4)34(2)3)27-29-46(45,8)43(48)26-25-39(47)37(40)6/h15,18,34,36-43H,4,9-14,16-17,19-33H2,1-3,5-8H3
InChI Key DQNQHBPMYYLQDU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O3
Molecular Weight 705.10 g/mol
Exact Mass 704.61074641 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 16.30
Atomic LogP (AlogP) 13.60
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7,12,16-Trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 11-(3-pentyloxiran-2-yl)undec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.8322 83.22%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5189 51.89%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.7951 79.51%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9757 97.57%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.6654 66.54%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition - 0.6410 64.10%
CYP2C9 inhibition - 0.6244 62.44%
CYP2C19 inhibition + 0.6172 61.72%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.6277 62.77%
CYP2C8 inhibition + 0.7425 74.25%
CYP inhibitory promiscuity - 0.5603 56.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6272 62.72%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.6213 62.13%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.7954 79.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6579 65.79%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5589 55.89%
skin sensitisation - 0.5305 53.05%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6270 62.70%
Acute Oral Toxicity (c) III 0.6649 66.49%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding + 0.7675 76.75%
Thyroid receptor binding - 0.5502 55.02%
Glucocorticoid receptor binding + 0.6568 65.68%
Aromatase binding + 0.5950 59.50%
PPAR gamma + 0.6450 64.50%
Honey bee toxicity - 0.7209 72.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7778 77.78%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.89% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 98.16% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.86% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.73% 99.17%
CHEMBL233 P35372 Mu opioid receptor 97.29% 97.93%
CHEMBL240 Q12809 HERG 97.09% 89.76%
CHEMBL299 P17252 Protein kinase C alpha 96.74% 98.03%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.32% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.18% 92.86%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.13% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.58% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.95% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.95% 96.38%
CHEMBL325 Q13547 Histone deacetylase 1 92.22% 95.92%
CHEMBL5255 O00206 Toll-like receptor 4 92.21% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 92.18% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 92.17% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.76% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.43% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 91.28% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.24% 96.47%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 91.08% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.39% 95.71%
CHEMBL1914 P06276 Butyrylcholinesterase 90.33% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.67% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.16% 97.29%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 88.61% 99.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.22% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.53% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.82% 96.77%
CHEMBL236 P41143 Delta opioid receptor 86.45% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.42% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.30% 89.05%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.12% 85.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.89% 97.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.83% 95.58%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.16% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.76% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 84.51% 100.00%
CHEMBL4072 P07858 Cathepsin B 84.31% 93.67%
CHEMBL237 P41145 Kappa opioid receptor 83.80% 98.10%
CHEMBL3837 P07711 Cathepsin L 83.66% 96.61%
CHEMBL3045 P05771 Protein kinase C beta 83.64% 97.63%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.63% 93.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.59% 96.25%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.56% 82.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.46% 97.53%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.92% 91.81%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.44% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.18% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.83% 98.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.66% 85.31%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.46% 98.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.86% 95.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.47% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.11% 92.88%

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.
Corymbia citriodora

Cross-Links

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PubChem 162872522
LOTUS LTS0223112
wikiData Q104987051