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3,6,8,8-Tetramethyl-2-(4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl)-7-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-ene

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 967b0176-8f83-45ec-a8c1-b5edf72b893f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 3,6,8,8-tetramethyl-2-(4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl)-7-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3
InChI Key YVJCUYUFVJHQIC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C74H112O2
Molecular Weight 1033.70 g/mol
Exact Mass 1032.86623281 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 25.10
Atomic LogP (AlogP) 22.60
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,6,8,8-Tetramethyl-2-(4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl)-7-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-ene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.8543 85.43%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4359 43.59%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.7697 76.97%
OATP1B3 inhibitior - 0.2361 23.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.7560 75.60%
P-glycoprotein substrate + 0.7241 72.41%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.8069 80.69%
CYP3A4 inhibition - 0.6905 69.05%
CYP2C9 inhibition - 0.8128 81.28%
CYP2C19 inhibition + 0.5271 52.71%
CYP2D6 inhibition - 0.9154 91.54%
CYP1A2 inhibition - 0.6298 62.98%
CYP2C8 inhibition + 0.7550 75.50%
CYP inhibitory promiscuity - 0.5759 57.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5653 56.53%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.6293 62.93%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7864 78.64%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5591 55.91%
skin sensitisation + 0.5120 51.20%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5457 54.57%
Acute Oral Toxicity (c) III 0.7805 78.05%
Estrogen receptor binding + 0.7692 76.92%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.6778 67.78%
Glucocorticoid receptor binding + 0.8020 80.20%
Aromatase binding + 0.6268 62.68%
PPAR gamma + 0.7994 79.94%
Honey bee toxicity - 0.6983 69.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9924 99.24%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.90% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.71% 97.25%
CHEMBL2004 P48443 Retinoid X receptor gamma 93.57% 100.00%
CHEMBL2581 P07339 Cathepsin D 93.25% 98.95%
CHEMBL2061 P19793 Retinoid X receptor alpha 92.76% 91.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.59% 91.11%
CHEMBL1870 P28702 Retinoid X receptor beta 91.22% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.91% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.81% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.68% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.55% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.29% 96.61%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.43% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.37% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.57% 97.09%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.54% 97.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.46% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.84% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.70% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.35% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.29% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.08% 89.05%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.46% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.17% 96.90%

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 162933094
LOTUS LTS0224446
wikiData Q105365438