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(2E,4E)-10-[(2S,4S,5S,6S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-(hydroxymethyl)undeca-2,4-dienamide

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 35526b7a-03c5-4a13-acbe-7f5642176b3b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (2E,4E)-10-[(2S,4S,5S,6S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-(hydroxymethyl)undeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H45NO6/c1-6-20(10-11-25(27)31)8-7-9-21(15-28)12-16(2)24-13-22(29)18(4)26(33-24)14-23(30)17(3)19(5)32-26/h8,10-11,16-19,21-24,28-30H,6-7,9,12-15H2,1-5H3,(H2,27,31)/b11-10+,20-8+/t16?,17-,18+,19-,21?,22+,23-,24+,26+/m1/s1
InChI Key CXKYSHXDAZLAHV-KFOFLDPYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H45NO6
Molecular Weight 467.60 g/mol
Exact Mass 467.32468816 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E)-10-[(2S,4S,5S,6S,8R,9S,10R)-4,10-dihydroxy-5,8,9-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-ethyl-8-(hydroxymethyl)undeca-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9140 91.40%
Caco-2 - 0.6973 69.73%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6072 60.72%
OATP2B1 inhibitior - 0.7160 71.60%
OATP1B1 inhibitior + 0.8895 88.95%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior + 0.7124 71.24%
P-glycoprotein inhibitior - 0.5444 54.44%
P-glycoprotein substrate + 0.6622 66.22%
CYP3A4 substrate + 0.6654 66.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8753 87.53%
CYP3A4 inhibition + 0.6175 61.75%
CYP2C9 inhibition - 0.8648 86.48%
CYP2C19 inhibition - 0.8076 80.76%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition - 0.8045 80.45%
CYP2C8 inhibition - 0.5911 59.11%
CYP inhibitory promiscuity - 0.9049 90.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5476 54.76%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9742 97.42%
Skin irritation - 0.7060 70.60%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6769 67.69%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5073 50.73%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6981 69.81%
Acute Oral Toxicity (c) III 0.6501 65.01%
Estrogen receptor binding + 0.6740 67.40%
Androgen receptor binding + 0.5748 57.48%
Thyroid receptor binding + 0.5533 55.33%
Glucocorticoid receptor binding + 0.6097 60.97%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.5363 53.63%
Honey bee toxicity - 0.8170 81.70%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8713 87.13%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.77% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.56% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.79% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 95.60% 97.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.59% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.16% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.73% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.41% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.91% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 90.37% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 89.54% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.10% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.94% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.69% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.63% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.73% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 85.77% 95.93%
CHEMBL236 P41143 Delta opioid receptor 85.00% 99.35%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.56% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.33% 91.24%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.67% 80.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.24% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.73% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.45% 100.00%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 81.13% 98.33%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.04% 96.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.90% 92.86%
CHEMBL2514 O95665 Neurotensin receptor 2 80.84% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.44% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.40% 95.69%

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 163108061
LOTUS LTS0069693
wikiData Q104971892