PlantaeDB Logo
Login Sign-up

2-(Hydroxymethyl)-6-[6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhexa-1,5-dien-3-yl]oxyoxane-3,4,5-triol

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

Top
Internal ID 23a5278d-c33d-4457-935c-49783f019988
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-(hydroxymethyl)-6-[6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhexa-1,5-dien-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H36O8/c1-6-20(4,29-18-17(25)16(24)15(23)13(12-22)27-18)9-7-10-21(5)11-8-14(28-21)19(2,3)26/h6-7,10,13-18,22-26H,1,8-9,11-12H2,2-5H3
InChI Key QRGRNEUSNHIAOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H36O8
Molecular Weight 416.50 g/mol
Exact Mass 416.24101810 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.40
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-(Hydroxymethyl)-6-[6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhexa-1,5-dien-3-yl]oxyoxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6411 64.11%
Caco-2 - 0.7400 74.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7797 77.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8806 88.06%
OATP1B3 inhibitior + 0.8749 87.49%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.9226 92.26%
P-glycoprotein inhibitior - 0.6340 63.40%
P-glycoprotein substrate - 0.8363 83.63%
CYP3A4 substrate + 0.6733 67.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8488 84.88%
CYP3A4 inhibition - 0.8032 80.32%
CYP2C9 inhibition - 0.8167 81.67%
CYP2C19 inhibition - 0.8729 87.29%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8659 86.59%
CYP2C8 inhibition + 0.4740 47.40%
CYP inhibitory promiscuity - 0.8899 88.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6674 66.74%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9603 96.03%
Skin irritation - 0.7184 71.84%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4734 47.34%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.5790 57.90%
Acute Oral Toxicity (c) III 0.5534 55.34%
Estrogen receptor binding + 0.5759 57.59%
Androgen receptor binding - 0.5941 59.41%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.6789 67.89%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.5272 52.72%
Honey bee toxicity - 0.7011 70.11%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8703 87.03%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.55% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.12% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.09% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.17% 97.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.92% 96.21%
CHEMBL1977 P11473 Vitamin D receptor 87.52% 99.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.27% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 86.19% 95.38%
CHEMBL226 P30542 Adenosine A1 receptor 85.19% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 85.18% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.06% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.43% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.91% 92.62%
CHEMBL3589 P55263 Adenosine kinase 82.52% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 81.72% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.99% 91.03%
CHEMBL3401 O75469 Pregnane X receptor 80.93% 94.73%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.60% 92.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.57% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.17% 94.45%

Plants that contains it

Top
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

Top
PubChem 163073851
LOTUS LTS0177728
wikiData Q105226289