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(2R,3S)-2-[(14R)-14-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 8a7887c1-6094-49d6-a86d-d0735d7ac266
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2R,3S)-2-[(14R)-14-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILES (Canonical) CC(CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O
SMILES (Isomeric) C[C@H](CCCCCCCCCCCCC[C@@H]1[C@H](C(=C)C(=O)O1)C(=O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O
InChI InChI=1S/C33H56O15/c1-18(14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(30(41)42)19(2)31(43)45-20)44-33-28(40)29(25(37)22(17-35)47-33)48-32-27(39)26(38)24(36)21(16-34)46-32/h18,20-29,32-40H,2-17H2,1H3,(H,41,42)/t18-,20-,21?,22?,23+,24?,25?,26?,27?,28?,29?,32?,33?/m1/s1
InChI Key PVJVSOGTINBGHH-KSLQQTIASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H56O15
Molecular Weight 692.80 g/mol
Exact Mass 692.36192108 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.27
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S)-2-[(14R)-14-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 - 0.6159 61.59%
Caco-2 - 0.8544 85.44%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8708 87.08%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5490 54.90%
P-glycoprotein inhibitior + 0.6738 67.38%
P-glycoprotein substrate - 0.7236 72.36%
CYP3A4 substrate + 0.6484 64.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8975 89.75%
CYP3A4 inhibition - 0.8515 85.15%
CYP2C9 inhibition - 0.8658 86.58%
CYP2C19 inhibition - 0.8360 83.60%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition - 0.8189 81.89%
CYP2C8 inhibition - 0.7911 79.11%
CYP inhibitory promiscuity - 0.8945 89.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.6769 67.69%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4175 41.75%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7623 76.23%
skin sensitisation - 0.9032 90.32%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5898 58.98%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.7391 73.91%
Androgen receptor binding + 0.6569 65.69%
Thyroid receptor binding - 0.5958 59.58%
Glucocorticoid receptor binding - 0.4766 47.66%
Aromatase binding + 0.6493 64.93%
PPAR gamma + 0.6318 63.18%
Honey bee toxicity - 0.7874 78.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6319 63.19%
Fish aquatic toxicity + 0.9807 98.07%

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 98.39% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.17% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.44% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.48% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.05% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.57% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.07% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.89% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 86.26% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.56% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.55% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.16% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.76% 83.57%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.34% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.29% 94.62%
CHEMBL5255 O00206 Toll-like receptor 4 81.91% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.53% 99.23%

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 139588135
LOTUS LTS0233189
wikiData Q105215474