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(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30S)-3-[(3S)-5,5-dimethyldioxolan-3-yl]-2,6,10,14,19,23,27,31-octamethyl-30-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol

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 a9385dc4-66a0-4ba7-871f-e1468af08ee6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30S)-3-[(3S)-5,5-dimethyldioxolan-3-yl]-2,6,10,14,19,23,27,31-octamethyl-30-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H74O4/c1-38(2)31-34-45(49(11,12)51)35-32-43(7)29-19-27-41(5)25-17-23-39(3)21-15-16-22-40(4)24-18-26-42(6)28-20-30-44(8)33-36-46(50(13,14)52)47-37-48(9,10)54-53-47/h15-31,33,36,45-47,51-52H,32,34-35,37H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46?,47+/m1/s1
InChI Key LTZKXZZQHUUMDI-ODSMBWHLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H74O4
Molecular Weight 739.10 g/mol
Exact Mass 738.55871084 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 15.20
Atomic LogP (AlogP) 13.41
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30S)-3-[(3S)-5,5-dimethyldioxolan-3-yl]-2,6,10,14,19,23,27,31-octamethyl-30-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9415 94.15%
Caco-2 - 0.8387 83.87%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5306 53.06%
OATP2B1 inhibitior + 0.8566 85.66%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9940 99.40%
P-glycoprotein inhibitior + 0.7982 79.82%
P-glycoprotein substrate + 0.5450 54.50%
CYP3A4 substrate + 0.6817 68.17%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.7956 79.56%
CYP3A4 inhibition - 0.7770 77.70%
CYP2C9 inhibition - 0.7223 72.23%
CYP2C19 inhibition - 0.7348 73.48%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition - 0.7053 70.53%
CYP2C8 inhibition - 0.5777 57.77%
CYP inhibitory promiscuity - 0.6599 65.99%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7628 76.28%
Carcinogenicity (trinary) Non-required 0.4969 49.69%
Eye corrosion - 0.9555 95.55%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.6085 60.85%
Skin corrosion - 0.9148 91.48%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9016 90.16%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6526 65.26%
skin sensitisation - 0.6225 62.25%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6952 69.52%
Acute Oral Toxicity (c) III 0.5191 51.91%
Estrogen receptor binding + 0.8255 82.55%
Androgen receptor binding + 0.5614 56.14%
Thyroid receptor binding + 0.6859 68.59%
Glucocorticoid receptor binding + 0.7027 70.27%
Aromatase binding - 0.4832 48.32%
PPAR gamma + 0.7331 73.31%
Honey bee toxicity - 0.6689 66.89%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8779 87.79%

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 96.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.90% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.32% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.09% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 91.92% 92.68%
CHEMBL221 P23219 Cyclooxygenase-1 90.96% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.67% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 89.60% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.53% 92.94%
CHEMBL206 P03372 Estrogen receptor alpha 88.26% 97.64%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.06% 96.61%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 87.06% 87.16%
CHEMBL2581 P07339 Cathepsin D 86.59% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.29% 92.88%
CHEMBL236 P41143 Delta opioid receptor 83.69% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.86% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.49% 93.56%
CHEMBL3045 P05771 Protein kinase C beta 82.40% 97.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.07% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.82% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.75% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.73% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.29% 89.50%
CHEMBL1870 P28702 Retinoid X receptor beta 81.03% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.64% 89.05%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.50% 91.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.34% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101929292
LOTUS LTS0266391
wikiData Q105157290