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(2S,3R)-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

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 6ea650de-b812-4d0d-80e7-cfd84014bd78
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2S,3R)-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O14/c1-19(43-30-26(25(36)24(35)22(16-33)45-30)46-31-27(37)32(41,17-34)18-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)44-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21-,22+,23+,24+,25-,26+,27-,30+,31-,32+/m0/s1
InChI Key BBVNKHYQJVPJSQ-SOSNZIDLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O14
Molecular Weight 662.80 g/mol
Exact Mass 662.35135639 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R)-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5699 56.99%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8501 85.01%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8807 88.07%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior - 0.6717 67.17%
P-glycoprotein inhibitior + 0.6667 66.67%
P-glycoprotein substrate - 0.5738 57.38%
CYP3A4 substrate + 0.6889 68.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9004 90.04%
CYP3A4 inhibition - 0.9244 92.44%
CYP2C9 inhibition - 0.8706 87.06%
CYP2C19 inhibition - 0.8820 88.20%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.8727 87.27%
CYP2C8 inhibition - 0.7452 74.52%
CYP inhibitory promiscuity - 0.9692 96.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6567 65.67%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.6112 61.12%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4940 49.40%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5854 58.54%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6668 66.68%
Acute Oral Toxicity (c) III 0.5501 55.01%
Estrogen receptor binding + 0.7320 73.20%
Androgen receptor binding + 0.6460 64.60%
Thyroid receptor binding - 0.5988 59.88%
Glucocorticoid receptor binding - 0.4752 47.52%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.6188 61.88%
Honey bee toxicity - 0.7737 77.37%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5819 58.19%
Fish aquatic toxicity + 0.9423 94.23%

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
CHEMBL220 P22303 Acetylcholinesterase 97.01% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.73% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.86% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.24% 83.82%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.10% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.24% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.73% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.97% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.90% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.76% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.56% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.60% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.34% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.58% 89.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.51% 92.32%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.19% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.18% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.86% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.64% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 82.55% 91.19%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.01% 83.57%
CHEMBL5255 O00206 Toll-like receptor 4 81.40% 92.50%

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 162958063
LOTUS LTS0063447
wikiData Q104923095