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3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-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 3ccd1b18-5d01-4c0f-b412-8c10c0deba45
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-27-38-37(6)39(48)28-30-45(38,7)8)19-13-21-34(3)22-14-23-35(4)25-16-29-46(9,10)53-44-43(51)42(50)41(49)40(31-47)52-44/h11-15,17-24,26-27,40-44,47,49-51H,16,25,28-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t40-,41-,42+,43-,44+/m1/s1
InChI Key PLZRVZWMWJQZSE-VPWKDHIOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H66O7
Molecular Weight 731.00 g/mol
Exact Mass 730.48085444 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 10.60
Atomic LogP (AlogP) 8.97
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-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 - 0.8513 85.13%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8767 87.67%
OATP2B1 inhibitior + 0.8539 85.39%
OATP1B1 inhibitior + 0.7470 74.70%
OATP1B3 inhibitior + 0.8151 81.51%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.9841 98.41%
P-glycoprotein inhibitior + 0.7797 77.97%
P-glycoprotein substrate - 0.6145 61.45%
CYP3A4 substrate + 0.7108 71.08%
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 + 0.5319 53.19%
CYP inhibitory promiscuity - 0.8186 81.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.6957 69.57%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8747 87.47%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5352 53.52%
skin sensitisation - 0.8217 82.17%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.4802 48.02%
Acute Oral Toxicity (c) III 0.7385 73.85%
Estrogen receptor binding + 0.8241 82.41%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6660 66.60%
Glucocorticoid receptor binding + 0.7746 77.46%
Aromatase binding - 0.5266 52.66%
PPAR gamma + 0.7539 75.39%
Honey bee toxicity - 0.7272 72.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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 99.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.58% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.16% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.60% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.38% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL1870 P28702 Retinoid X receptor beta 88.24% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.10% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.70% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.45% 100.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 84.86% 91.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.59% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.29% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 84.12% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.47% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.34% 96.47%
CHEMBL2004 P48443 Retinoid X receptor gamma 82.87% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.10% 83.82%
CHEMBL5255 O00206 Toll-like receptor 4 81.74% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.58% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.57% 95.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.41% 89.34%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.32% 97.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.25% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.76% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.49% 100.00%

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 14730340
LOTUS LTS0215383
wikiData Q105211349