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Flocculosin

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 f0c5e200-ff0a-437c-baf6-ecc1cb6c4e4b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 3,5-diacetyloxy-6-[1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yloxy]hexanoic acid
SMILES (Canonical) CCCCCCCCCCCCCCCCC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)OCC(CC(CC(=O)O)OC(=O)C)OC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCCCCC(CO[C@H]1[C@@H]([C@H](C([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OCC(CC(CC(=O)O)OC(=O)C)OC(=O)C
InChI InChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27?,28?,29?,30-,31-,33-,34+,35-,36-,37-,38?,39-,40+/m1/s1
InChI Key WIFHEYKYJBMJBE-IZEPLZMDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H72O18
Molecular Weight 841.00 g/mol
Exact Mass 840.47186544 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Flocculosin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7314 73.14%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.8279 82.79%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8708 87.08%
OATP1B3 inhibitior + 0.8496 84.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4838 48.38%
P-glycoprotein inhibitior + 0.7088 70.88%
P-glycoprotein substrate - 0.5521 55.21%
CYP3A4 substrate + 0.6648 66.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8944 89.44%
CYP3A4 inhibition - 0.5324 53.24%
CYP2C9 inhibition - 0.9091 90.91%
CYP2C19 inhibition - 0.8703 87.03%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.9104 91.04%
CYP2C8 inhibition - 0.6069 60.69%
CYP inhibitory promiscuity - 0.9809 98.09%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7403 74.03%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9640 96.40%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4551 45.51%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6984 69.84%
skin sensitisation - 0.9496 94.96%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5417 54.17%
Acute Oral Toxicity (c) III 0.6074 60.74%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding + 0.5879 58.79%
Thyroid receptor binding - 0.6165 61.65%
Glucocorticoid receptor binding - 0.4938 49.38%
Aromatase binding + 0.5719 57.19%
PPAR gamma + 0.6139 61.39%
Honey bee toxicity - 0.7632 76.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5880 58.80%
Fish aquatic toxicity + 0.8685 86.85%

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 98.26% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.51% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.37% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.15% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 94.03% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.04% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.67% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.44% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.34% 92.86%
CHEMBL3776 Q14790 Caspase-8 90.02% 97.06%
CHEMBL3401 O75469 Pregnane X receptor 88.91% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.55% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.27% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.37% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.71% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.49% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.64% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.89% 83.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.87% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.57% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.42% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 80.19% 100.00%

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 139585420
LOTUS LTS0162790
wikiData Q77422023