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(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-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 729f3be3-e046-4927-a408-8001296c707c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H64O8/c1-29(15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(48)27-46(37,9)10)17-13-19-31(3)21-23-36-33(5)25-35(26-45(36,7)8)53-44-43(52)42(51)41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,38+,39-,41-,42+,43-,44-/m1/s1
InChI Key QIEGUUNVEUEFPY-RWAFDYDPSA-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 9.00
Atomic LogP (AlogP) 7.55
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-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 + 0.5717 57.17%
Caco-2 - 0.8558 85.58%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8243 82.43%
OATP2B1 inhibitior + 0.7111 71.11%
OATP1B1 inhibitior + 0.7440 74.40%
OATP1B3 inhibitior + 0.8757 87.57%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate - 0.6466 64.66%
CYP3A4 substrate + 0.6875 68.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.9227 92.27%
CYP2C9 inhibition - 0.7961 79.61%
CYP2C19 inhibition - 0.8199 81.99%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8607 86.07%
CYP2C8 inhibition - 0.5764 57.64%
CYP inhibitory promiscuity - 0.8964 89.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6906 69.06%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7770 77.70%
Skin corrosion - 0.9592 95.92%
Ames mutagenesis - 0.5991 59.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7915 79.15%
Micronuclear - 0.7741 77.41%
Hepatotoxicity - 0.6496 64.96%
skin sensitisation - 0.7894 78.94%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.8344 83.44%
Acute Oral Toxicity (c) III 0.6840 68.40%
Estrogen receptor binding + 0.8292 82.92%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.7952 79.52%
Aromatase binding + 0.5648 56.48%
PPAR gamma + 0.7474 74.74%
Honey bee toxicity - 0.7137 71.37%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8557 85.57%

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 98.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.46% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.41% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.39% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.30% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.40% 96.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.28% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.58% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.56% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 84.30% 94.73%
CHEMBL1870 P28702 Retinoid X receptor beta 84.23% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.99% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.71% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.94% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.85% 96.21%

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 102120847
LOTUS LTS0275858
wikiData Q105221325