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11,30-Bis(5-ethyl-6-methylheptan-2-yl)-12,16,21,25,29-pentamethyl-20-oxanonacyclo[19.15.0.01,25.03,19.04,16.07,15.08,12.026,34.029,33]hexatriaconta-3(19),7,33-trien-22-one

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 d5e215ed-98d8-4eb8-a6f9-32254ff458dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name 11,30-bis(5-ethyl-6-methylheptan-2-yl)-12,16,21,25,29-pentamethyl-20-oxanonacyclo[19.15.0.01,25.03,19.04,16.07,15.08,12.026,34.029,33]hexatriaconta-3(19),7,33-trien-22-one
SMILES (Canonical) CCC(CCC(C)C1CCC2=C3CCC4C5=C(CCC4(C3CCC12C)C)OC6(C(=O)CCC7(C6(C5)CCC8=C9CCC(C9(CCC87)C)C(C)CCC(CC)C(C)C)C)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2=C3CCC4C5=C(CCC4(C3CCC12C)C)OC6(C(=O)CCC7(C6(C5)CCC8=C9CCC(C9(CCC87)C)C(C)CCC(CC)C(C)C)C)C)C(C)C
InChI InChI=1S/C60H96O2/c1-14-41(37(3)4)18-16-39(7)46-22-24-48-43-20-21-50-45-36-60-35-26-44-49-25-23-47(40(8)17-19-42(15-2)38(5)6)56(49,10)32-28-52(44)58(60,12)34-30-54(61)59(60,13)62-53(45)29-33-57(50,11)51(43)27-31-55(46,48)9/h37-42,46-47,50-52H,14-36H2,1-13H3
InChI Key AXEXWEHFTCCAKD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H96O2
Molecular Weight 849.40 g/mol
Exact Mass 848.74103230 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 17.00
Atomic LogP (AlogP) 17.22
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11,30-Bis(5-ethyl-6-methylheptan-2-yl)-12,16,21,25,29-pentamethyl-20-oxanonacyclo[19.15.0.01,25.03,19.04,16.07,15.08,12.026,34.029,33]hexatriaconta-3(19),7,33-trien-22-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8399 83.99%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5020 50.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9838 98.38%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.7727 77.27%
P-glycoprotein substrate + 0.5760 57.60%
CYP3A4 substrate + 0.6783 67.83%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.7761 77.61%
CYP3A4 inhibition - 0.7248 72.48%
CYP2C9 inhibition - 0.8898 88.98%
CYP2C19 inhibition - 0.6125 61.25%
CYP2D6 inhibition - 0.8985 89.85%
CYP1A2 inhibition - 0.7822 78.22%
CYP2C8 inhibition + 0.5193 51.93%
CYP inhibitory promiscuity - 0.5775 57.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5907 59.07%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.5569 55.69%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3648 36.48%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation + 0.5182 51.82%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4708 47.08%
Acute Oral Toxicity (c) III 0.6820 68.20%
Estrogen receptor binding + 0.7814 78.14%
Androgen receptor binding + 0.7874 78.74%
Thyroid receptor binding + 0.5178 51.78%
Glucocorticoid receptor binding + 0.7250 72.50%
Aromatase binding + 0.6716 67.16%
PPAR gamma + 0.7152 71.52%
Honey bee toxicity - 0.7505 75.05%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9783 97.83%

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
CHEMBL240 Q12809 HERG 98.29% 89.76%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.33% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.08% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.29% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.22% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 89.10% 93.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.97% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.36% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.72% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.23% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 86.14% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.18% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.16% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.89% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL236 P41143 Delta opioid receptor 82.25% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.55% 93.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.33% 95.53%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.69% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.33% 93.04%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.15% 85.11%
CHEMBL221 P23219 Cyclooxygenase-1 80.12% 90.17%

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.
There are no matching plants.

Cross-Links

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PubChem 74052325
LOTUS LTS0035333
wikiData Q104920499