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F-19848 A

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 e491fae8-4a63-40cb-ab78-144ab189696d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 16-[3-[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,20-dihydroxyhexacosanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H82O20/c1-4-5-6-16-20-30(49)21-19-23-31(22-17-14-12-10-8-7-9-11-13-15-18-24-32(50)43(57)58)63-45-41(36(52)33(51)25-60-45)66-46-42(38(54)35(27-61-46)62-29(3)48)65-44-40(56)39(55)37(53)34(64-44)26-59-28(2)47/h30-42,44-46,49-56H,4-27H2,1-3H3,(H,57,58)
InChI Key XLTUZYNOQMSGEC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H82O20
Molecular Weight 955.10 g/mol
Exact Mass 954.53994500 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 33

Synonyms

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RefChem:921438
SCHEMBL29822609
CHEBI:208507
16-[3-[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,20-dihydroxyhexacosanoic acid

2D Structure

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2D Structure of F-19848 A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6918 69.18%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8449 84.49%
OATP2B1 inhibitior - 0.7254 72.54%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.8445 84.45%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7979 79.79%
P-glycoprotein inhibitior + 0.7167 71.67%
P-glycoprotein substrate + 0.5573 55.73%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8902 89.02%
CYP3A4 inhibition - 0.6388 63.88%
CYP2C9 inhibition - 0.9142 91.42%
CYP2C19 inhibition - 0.8655 86.55%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9212 92.12%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9792 97.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7198 71.98%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.7846 78.46%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.6178 61.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4307 43.07%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6393 63.93%
skin sensitisation - 0.9458 94.58%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8337 83.37%
Acute Oral Toxicity (c) III 0.6051 60.51%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.5651 56.51%
Thyroid receptor binding - 0.5790 57.90%
Glucocorticoid receptor binding + 0.6366 63.66%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.6567 65.67%
Honey bee toxicity - 0.7634 76.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5040 50.40%
Fish aquatic toxicity + 0.9241 92.41%

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
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.53% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 94.60% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.77% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.36% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.14% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.73% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.20% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.16% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.94% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.42% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.83% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 88.72% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.96% 94.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.77% 83.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.35% 80.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.63% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.27% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.26% 96.77%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.15% 95.58%
CHEMBL4040 P28482 MAP kinase ERK2 85.01% 83.82%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.86% 97.36%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.69% 82.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.58% 92.08%
CHEMBL340 P08684 Cytochrome P450 3A4 83.37% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.94% 94.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.80% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.99% 93.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.73% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.71% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.43% 94.73%
CHEMBL3891 P07384 Calpain 1 80.42% 93.04%

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 139586925
LOTUS LTS0128979
wikiData Q77517547