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6-Hydroxy-3-[23-hydroxy-3,7,12,16,20,24-hexamethyl-24-(3,4,5-trihydroxyoxan-2-yl)oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-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 4d6104c4-b630-43c9-992d-d07771531729
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 6-hydroxy-3-[23-hydroxy-3,7,12,16,20,24-hexamethyl-24-(3,4,5-trihydroxyoxan-2-yl)oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H62O8/c1-30(16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)40(49)37(46)28-44(36,7)8)18-13-20-32(3)21-15-23-34(5)25-27-39(48)45(9,10)53-43-42(51)41(50)38(47)29-52-43/h11-27,37-39,41-43,46-48,50-51H,28-29H2,1-10H3
InChI Key XRPACSITYAFJKI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62O8
Molecular Weight 731.00 g/mol
Exact Mass 730.44446893 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.33
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Hydroxy-3-[23-hydroxy-3,7,12,16,20,24-hexamethyl-24-(3,4,5-trihydroxyoxan-2-yl)oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6560 65.60%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8114 81.14%
OATP2B1 inhibitior + 0.8505 85.05%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9828 98.28%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate - 0.5451 54.51%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.9296 92.96%
CYP2C9 inhibition - 0.7958 79.58%
CYP2C19 inhibition - 0.8166 81.66%
CYP2D6 inhibition - 0.9189 91.89%
CYP1A2 inhibition - 0.8331 83.31%
CYP2C8 inhibition - 0.5568 55.68%
CYP inhibitory promiscuity - 0.8839 88.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6061 60.61%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.7515 75.15%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8550 85.50%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.7328 73.28%
skin sensitisation - 0.7414 74.14%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4826 48.26%
Acute Oral Toxicity (c) III 0.7022 70.22%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.6587 65.87%
Thyroid receptor binding + 0.6811 68.11%
Glucocorticoid receptor binding + 0.7814 78.14%
Aromatase binding + 0.5297 52.97%
PPAR gamma + 0.7498 74.98%
Honey bee toxicity - 0.6917 69.17%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8559 85.59%

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 98.18% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.86% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.60% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.08% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.56% 90.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.45% 94.45%
CHEMBL1870 P28702 Retinoid X receptor beta 87.43% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.40% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 87.08% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.92% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.45% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.97% 86.33%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 85.25% 92.67%
CHEMBL2004 P48443 Retinoid X receptor gamma 84.89% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.76% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.27% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.18% 94.73%
CHEMBL2061 P19793 Retinoid X receptor alpha 83.63% 91.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.41% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.32% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.32% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.99% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.85% 99.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.66% 85.31%

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 162961877
LOTUS LTS0231249
wikiData Q104201283