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3-[23-Hydroxy-3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 a8e50a22-4d22-46fe-9fa9-6fff19ad7a9d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 3-[23-hydroxy-3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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) CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)CO)O)O)O)O)C)C
SMILES (Isomeric) CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)CO)O)O)O)O)C)C
InChI InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,28-30H2,1-10H3
InChI Key WIIAAEMYMGPGLU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H64O8
Molecular Weight 745.00 g/mol
Exact Mass 744.46011900 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 7.72
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[23-Hydroxy-3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 + 0.6022 60.22%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8767 87.67%
OATP2B1 inhibitior + 0.8491 84.91%
OATP1B1 inhibitior + 0.7596 75.96%
OATP1B3 inhibitior + 0.8151 81.51%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.7607 76.07%
P-glycoprotein substrate - 0.6909 69.09%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.8955 89.55%
CYP2C9 inhibition - 0.6918 69.18%
CYP2C19 inhibition - 0.8324 83.24%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.7909 79.09%
CYP2C8 inhibition + 0.4686 46.86%
CYP inhibitory promiscuity - 0.8186 81.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.6957 69.57%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8354 83.54%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5102 51.02%
skin sensitisation - 0.8217 82.17%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7385 73.85%
Estrogen receptor binding + 0.8152 81.52%
Androgen receptor binding + 0.6519 65.19%
Thyroid receptor binding + 0.6775 67.75%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8550 85.50%

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 98.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.10% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.53% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.38% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.33% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.25% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.97% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.18% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.91% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL1870 P28702 Retinoid X receptor beta 86.55% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.93% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.32% 96.47%
CHEMBL2004 P48443 Retinoid X receptor gamma 84.58% 100.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 84.50% 91.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.34% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.26% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.20% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.12% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.83% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.72% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.72% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.70% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.62% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.39% 96.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.39% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.05% 97.14%

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 85404421
LOTUS LTS0115991
wikiData Q104200247