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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol

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 d9c62bd2-b4c3-4fc3-a9ec-564ac070380e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47-,48-,49-,50+,51-,52+,53+,54+,55-,56-,57+,58+,59+,60+/m0/s1
InChI Key GLCSZLLMWUYFMF-LMLGKMQFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H92O12
Molecular Weight 1029.40 g/mol
Exact Mass 1028.65887837 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 11.40
Atomic LogP (AlogP) 9.08
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6509 65.09%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8131 81.31%
OATP2B1 inhibitior - 0.5819 58.19%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.8935 89.35%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9844 98.44%
P-glycoprotein inhibitior + 0.7500 75.00%
P-glycoprotein substrate - 0.6903 69.03%
CYP3A4 substrate + 0.6633 66.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8479 84.79%
CYP3A4 inhibition - 0.9632 96.32%
CYP2C9 inhibition - 0.8477 84.77%
CYP2C19 inhibition - 0.8398 83.98%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.8920 89.20%
CYP2C8 inhibition + 0.5323 53.23%
CYP inhibitory promiscuity - 0.8487 84.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6355 63.55%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.7972 79.72%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8525 85.25%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6802 68.02%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.4924 49.24%
Acute Oral Toxicity (c) III 0.6376 63.76%
Estrogen receptor binding + 0.7764 77.64%
Androgen receptor binding + 0.7163 71.63%
Thyroid receptor binding + 0.6401 64.01%
Glucocorticoid receptor binding + 0.7543 75.43%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7829 78.29%
Honey bee toxicity - 0.6900 69.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9041 90.41%

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 98.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.28% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 89.27% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.30% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.22% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 85.37% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.19% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.08% 91.24%
CHEMBL2581 P07339 Cathepsin D 81.67% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.99% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.69% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.62% 99.17%

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 162989307
LOTUS LTS0228774
wikiData Q105010793