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[3,4,5-Trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl 11-methyldodecanoate

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 70329f04-98c5-4239-82c2-faa9a3aa6fbd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl 11-methyldodecanoate
SMILES (Canonical) CC(C)CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC(C)(C)CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C)C)C)O)O)O
SMILES (Isomeric) CC(C)CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC(C)(C)CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C)C)C)O)O)O
InChI InChI=1S/C59H90O8/c1-45(2)28-18-16-14-13-15-17-19-41-53(60)65-44-52-54(61)55(62)56(63)57(66-52)67-59(11,12)43-27-40-51(8)38-25-36-49(6)34-23-32-47(4)30-21-20-29-46(3)31-22-33-48(5)35-24-37-50(7)39-26-42-58(9,10)64/h20-27,29-40,45,52,54-57,61-64H,13-19,28,41-44H2,1-12H3
InChI Key YOTMSGULIKMYJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H90O8
Molecular Weight 927.30 g/mol
Exact Mass 926.66356982 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 16.60
Atomic LogP (AlogP) 13.42
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl 11-methyldodecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7166 71.66%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8984 89.84%
OATP2B1 inhibitior - 0.5778 57.78%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.8616 86.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6318 63.18%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.7593 75.93%
P-glycoprotein substrate - 0.5485 54.85%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9001 90.01%
CYP3A4 inhibition - 0.9070 90.70%
CYP2C9 inhibition - 0.7516 75.16%
CYP2C19 inhibition - 0.7656 76.56%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.8078 80.78%
CYP2C8 inhibition - 0.5697 56.97%
CYP inhibitory promiscuity - 0.9513 95.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6971 69.71%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.6459 64.59%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8772 87.72%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5568 55.68%
skin sensitisation - 0.7954 79.54%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7183 71.83%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding - 0.5340 53.40%
Thyroid receptor binding + 0.6148 61.48%
Glucocorticoid receptor binding + 0.7377 73.77%
Aromatase binding - 0.5505 55.05%
PPAR gamma + 0.7666 76.66%
Honey bee toxicity - 0.7918 79.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9476 94.76%

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 96.81% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.38% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.52% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.14% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 94.37% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.11% 85.31%
CHEMBL2581 P07339 Cathepsin D 91.42% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.97% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.84% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.49% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.95% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 89.85% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.52% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.06% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.05% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.87% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.92% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.62% 97.29%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.35% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.13% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.71% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.58% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.09% 90.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.81% 97.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.61% 94.33%
CHEMBL5957 P21589 5'-nucleotidase 80.50% 97.78%

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 163089986
LOTUS LTS0010792
wikiData Q104201924