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3-[[2,4-Dihydroxy-6-[15-methyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-3,5-dienyl]phenyl]methyl]-4-hydroxy-6-methylpyran-2-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 d57d7bd5-3b08-4753-aaca-58d717b0e548
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 3-[[2,4-dihydroxy-6-[15-methyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-3,5-dienyl]phenyl]methyl]-4-hydroxy-6-methylpyran-2-one
SMILES (Canonical) CCC(C)C(CCCCCCCC=CC=CCCC1=C(C(=CC(=C1)O)O)CC2=C(C=C(OC2=O)C)O)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) CCC(C)C(CCCCCCCC=CC=CCCC1=C(C(=CC(=C1)O)O)CC2=C(C=C(OC2=O)C)O)OC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C37H54O11/c1-4-23(2)31(47-37-35(44)34(43)33(42)32(22-38)48-37)17-15-13-11-9-7-5-6-8-10-12-14-16-25-19-26(39)20-30(41)27(25)21-28-29(40)18-24(3)46-36(28)45/h6,8,10,12,18-20,23,31-35,37-44H,4-5,7,9,11,13-17,21-22H2,1-3H3
InChI Key RLMXGHJONTXLSD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O11
Molecular Weight 674.80 g/mol
Exact Mass 674.36661253 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[2,4-Dihydroxy-6-[15-methyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-3,5-dienyl]phenyl]methyl]-4-hydroxy-6-methylpyran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6261 62.61%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8410 84.10%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.7939 79.39%
OATP1B3 inhibitior + 0.8363 83.63%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9387 93.87%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate + 0.5126 51.26%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate + 0.5901 59.01%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.5516 55.16%
CYP2C9 inhibition - 0.8224 82.24%
CYP2C19 inhibition - 0.6968 69.68%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition - 0.6660 66.60%
CYP2C8 inhibition + 0.6531 65.31%
CYP inhibitory promiscuity - 0.7596 75.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7547 75.47%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.7885 78.85%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7052 70.52%
skin sensitisation - 0.8497 84.97%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.8757 87.57%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.7829 78.29%
Androgen receptor binding + 0.7189 71.89%
Thyroid receptor binding - 0.5292 52.92%
Glucocorticoid receptor binding + 0.6730 67.30%
Aromatase binding + 0.6418 64.18%
PPAR gamma + 0.6736 67.36%
Honey bee toxicity - 0.7163 71.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6530 65.30%
Fish aquatic toxicity + 0.9946 99.46%

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 99.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 97.72% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 97.51% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.95% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.96% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.55% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.17% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.53% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.41% 96.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.94% 97.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.61% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.59% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.17% 96.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.92% 83.57%
CHEMBL4581 P52732 Kinesin-like protein 1 85.19% 93.18%
CHEMBL220 P22303 Acetylcholinesterase 84.92% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.82% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.08% 94.80%
CHEMBL2514 O95665 Neurotensin receptor 2 83.24% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.12% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.02% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.76% 95.89%
CHEMBL3194 P02766 Transthyretin 82.60% 90.71%
CHEMBL236 P41143 Delta opioid receptor 82.27% 99.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.69% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.64% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.48% 93.99%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.21% 92.32%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.08% 96.09%

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 162814065
LOTUS LTS0105021
wikiData Q104196724