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Flavuside B

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 5da91245-fd6b-4124-b2cd-2b840e38c090
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
IUPAC Name (E,2R)-2-hydroxy-N-[(2S,3S,4E,9E)-3-hydroxy-10-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,9-dien-2-yl]octadec-3-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-27-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-26-23-22-25-29-34(3)28-24-20-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-26+,31-27+,34-29+/t35-,36-,37+,38+,39+,40-,41+,43+/m0/s1
InChI Key FKFCJQJJFFIMIW-IOEWTTKJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C43H79NO9
Molecular Weight 754.10 g/mol
Exact Mass 753.57548310 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 11.00
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Flavuside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5572 55.72%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7659 76.59%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.7943 79.43%
OATP1B3 inhibitior + 0.9194 91.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8711 87.11%
P-glycoprotein inhibitior + 0.6803 68.03%
P-glycoprotein substrate - 0.5549 55.49%
CYP3A4 substrate + 0.6647 66.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8474 84.74%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8504 85.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6535 65.35%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8269 82.69%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5762 57.62%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.7726 77.26%
Androgen receptor binding - 0.5195 51.95%
Thyroid receptor binding - 0.5727 57.27%
Glucocorticoid receptor binding - 0.4638 46.38%
Aromatase binding + 0.5632 56.32%
PPAR gamma + 0.6323 63.23%
Honey bee toxicity - 0.8139 81.39%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5302 53.02%
Fish aquatic toxicity + 0.6688 66.88%

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 99.05% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.00% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 98.02% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.80% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.28% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.61% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 93.10% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 93.03% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.83% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.19% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.75% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.26% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.13% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.95% 96.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.68% 95.64%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.06% 96.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.67% 85.94%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.67% 92.32%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.98% 91.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.46% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.91% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.48% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.26% 89.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.82% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.78% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.73% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 82.72% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.47% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.16% 92.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.12% 92.88%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.44% 97.36%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.06% 92.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.91% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 80.73% 98.03%

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 53494890
LOTUS LTS0008707
wikiData Q77280808