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Batzellaside 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 e7ec4e47-af7e-4876-9b68-042763f0646d
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (2R,3S,4S,6S)-2-(hydroxymethyl)-6-(2-hydroxyundecyl)piperidine-3,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H35NO4/c1-2-3-4-5-6-7-8-9-14(20)10-13-11-16(21)17(22)15(12-19)18-13/h13-22H,2-12H2,1H3/t13-,14?,15+,16-,17-/m0/s1
InChI Key KTHULFORZQIGCC-FBEIAZGJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C17H35NO4
Molecular Weight 317.50 g/mol
Exact Mass 317.25660860 g/mol
Topological Polar Surface Area (TPSA) 93.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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CHEMBL453186
(2R,3S,4S,6S)-2-(hydroxymethyl)-6-(2-hydroxyundecyl)piperidine-3,4-diol

2D Structure

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2D Structure of Batzellaside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7052 70.52%
Caco-2 - 0.7504 75.04%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5686 56.86%
OATP2B1 inhibitior - 0.8522 85.22%
OATP1B1 inhibitior + 0.9502 95.02%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8630 86.30%
P-glycoprotein inhibitior - 0.8877 88.77%
P-glycoprotein substrate + 0.5806 58.06%
CYP3A4 substrate + 0.5174 51.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4466 44.66%
CYP3A4 inhibition - 0.9254 92.54%
CYP2C9 inhibition - 0.9260 92.60%
CYP2C19 inhibition - 0.9226 92.26%
CYP2D6 inhibition - 0.8430 84.30%
CYP1A2 inhibition - 0.8820 88.20%
CYP2C8 inhibition - 0.8755 87.55%
CYP inhibitory promiscuity - 0.9712 97.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7407 74.07%
Eye corrosion - 0.9765 97.65%
Eye irritation - 0.8861 88.61%
Skin irritation - 0.7458 74.58%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.8378 83.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6509 65.09%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5456 54.56%
skin sensitisation - 0.8315 83.15%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6324 63.24%
Acute Oral Toxicity (c) III 0.7484 74.84%
Estrogen receptor binding + 0.5308 53.08%
Androgen receptor binding - 0.5915 59.15%
Thyroid receptor binding + 0.6815 68.15%
Glucocorticoid receptor binding + 0.6730 67.30%
Aromatase binding + 0.5548 55.48%
PPAR gamma - 0.4863 48.63%
Honey bee toxicity - 0.9495 94.95%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.5175 51.75%
Fish aquatic toxicity - 0.8610 86.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.63% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.53% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.03% 92.86%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 96.35% 97.79%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 95.98% 94.55%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.59% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 92.69% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 91.10% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.03% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.00% 97.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.11% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.60% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.27% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.18% 91.81%
CHEMBL256 P0DMS8 Adenosine A3 receptor 88.24% 95.93%
CHEMBL3045 P05771 Protein kinase C beta 87.87% 97.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.67% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.93% 92.88%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.76% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.23% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.11% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.68% 95.58%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.31% 90.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.26% 96.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.18% 95.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.85% 97.21%
CHEMBL2885 P07451 Carbonic anhydrase III 82.73% 87.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.27% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.95% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.89% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.70% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.19% 95.89%

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 11255594
LOTUS LTS0255917
wikiData Q105145795