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(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-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 debe17c8-de9b-409a-833a-ea7e114f3d9e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
SMILES (Canonical) CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC3C(C(C(C(O3)CO)O)O)O)C)C)C
SMILES (Isomeric) CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)C)/C)/C
InChI InChI=1S/C46H64O8/c1-29(17-13-19-31(3)21-23-36-33(5)25-35(48)26-45(36,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(27-46(37,9)10)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 LOISLDIJCYHBBP-IENDHXMDSA-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

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 97.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.97% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.09% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.06% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.93% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.14% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 87.63% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 86.90% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.58% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.89% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.61% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.34% 89.34%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.80% 91.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.16% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.46% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.76% 95.50%
CHEMBL3524 P56524 Histone deacetylase 4 80.19% 92.97%

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 163023328
LOTUS LTS0072458
wikiData Q105154741