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2,4,4-Trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[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 35729756-9b5f-48ab-aded-0dabcad5d6e0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H74O13/c1-30(17-13-19-32(3)21-23-37-34(5)25-36(26-51(37,7)8)62-49-47(60)45(58)43(56)40(28-53)64-49)15-11-12-16-31(2)18-14-20-33(4)22-24-38-35(6)42(55)39(27-52(38,9)10)63-50-48(61)46(59)44(57)41(29-54)65-50/h11-24,36,39-41,43-50,53-54,56-61H,25-29H2,1-10H3
InChI Key XLDISQUNHMNBJO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H74O13
Molecular Weight 907.10 g/mol
Exact Mass 906.51294241 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,4,4-Trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[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 (%)
Human Intestinal Absorption - 0.6686 66.86%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8509 85.09%
OATP2B1 inhibitior + 0.5653 56.53%
OATP1B1 inhibitior + 0.7265 72.65%
OATP1B3 inhibitior + 0.8399 83.99%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate - 0.6310 63.10%
CYP3A4 substrate + 0.6970 69.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.9695 96.95%
CYP2C9 inhibition - 0.8146 81.46%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.8954 89.54%
CYP2C8 inhibition + 0.4573 45.73%
CYP inhibitory promiscuity - 0.8827 88.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6514 65.14%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.8108 81.08%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.5991 59.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7986 79.86%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5871 58.71%
skin sensitisation - 0.8176 81.76%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.8845 88.45%
Acute Oral Toxicity (c) III 0.6750 67.50%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.6246 62.46%
Glucocorticoid receptor binding + 0.7755 77.55%
Aromatase binding + 0.5880 58.80%
PPAR gamma + 0.7776 77.76%
Honey bee toxicity - 0.6901 69.01%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8522 85.22%

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 97.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.41% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.09% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 90.36% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.70% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.27% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.91% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.64% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.42% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.81% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.55% 94.73%
CHEMBL1870 P28702 Retinoid X receptor beta 84.36% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.62% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.70% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 81.56% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 81.03% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.40% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.15% 97.36%

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 74082352
LOTUS LTS0067123
wikiData Q104201092