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ethyl 7-hydroxy-4-methyl-8-[2-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate

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 6b8b97bb-385e-44d8-b094-70cde6b8f496
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name ethyl 7-hydroxy-4-methyl-8-[2-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H72O11/c1-10-50-39(45)19-15-25(2)14-17-31(42)21-32-12-11-13-33(52-32)23-38(49-9)28(5)36(43)24-37(44)29(6)41(47)30(7)40(46)26(3)16-18-34-22-35(48-8)20-27(4)51-34/h11-12,14-15,19,26-38,40-44,46-47H,10,13,16-18,20-24H2,1-9H3
InChI Key LNQBFWFTKHLZRK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H72O11
Molecular Weight 741.00 g/mol
Exact Mass 740.50746311 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl 7-hydroxy-4-methyl-8-[2-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8906 89.06%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7941 79.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8553 85.53%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9329 93.29%
P-glycoprotein inhibitior + 0.7045 70.45%
P-glycoprotein substrate + 0.7087 70.87%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.5872 58.72%
CYP2C9 inhibition - 0.8791 87.91%
CYP2C19 inhibition - 0.7032 70.32%
CYP2D6 inhibition - 0.8745 87.45%
CYP1A2 inhibition - 0.8525 85.25%
CYP2C8 inhibition + 0.6388 63.88%
CYP inhibitory promiscuity - 0.7758 77.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7294 72.94%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9626 96.26%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7285 72.85%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7005 70.05%
Acute Oral Toxicity (c) III 0.5325 53.25%
Estrogen receptor binding + 0.7641 76.41%
Androgen receptor binding + 0.5733 57.33%
Thyroid receptor binding - 0.5237 52.37%
Glucocorticoid receptor binding + 0.6672 66.72%
Aromatase binding + 0.5743 57.43%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9215 92.15%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.92% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 95.78% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 94.99% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.11% 96.95%
CHEMBL2581 P07339 Cathepsin D 93.03% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.11% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.82% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.58% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.22% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.39% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.66% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.03% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.32% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.96% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.70% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 86.51% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.38% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 84.79% 91.49%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.58% 98.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.69% 89.05%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.54% 87.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.54% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.39% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.39% 89.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.16% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.16% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.87% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.60% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.44% 95.56%

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 163081453
LOTUS LTS0209348
wikiData Q105154433