PlantaeDB Logo
Login Sign-up

6-[2-[[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-6-methylphenyl]-4-methoxypyran-2-one

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 88f0e814-0db1-40db-b82b-c7fafdd6bdcd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 6-[2-[[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-6-methylphenyl]-4-methoxypyran-2-one
SMILES (Canonical) CC1OCC2C(O1)C(C(C(O2)OC3=C(C(=CC(=C3)O)C)C4=CC(=CC(=O)O4)OC)O)O
SMILES (Isomeric) C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OC3=C(C(=CC(=C3)O)C)C4=CC(=CC(=O)O4)OC)O)O
InChI InChI=1S/C21H24O10/c1-9-4-11(22)5-13(17(9)14-6-12(26-3)7-16(23)29-14)30-21-19(25)18(24)20-15(31-21)8-27-10(2)28-20/h4-7,10,15,18-22,24-25H,8H2,1-3H3/t10-,15-,18-,19-,20-,21-/m1/s1
InChI Key NDBMPRJQWMEOOY-BZBPHNQHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H24O10
Molecular Weight 436.40 g/mol
Exact Mass 436.13694696 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-[2-[[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-6-methylphenyl]-4-methoxypyran-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8455 84.55%
Caco-2 - 0.6959 69.59%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7642 76.42%
OATP2B1 inhibitior - 0.8518 85.18%
OATP1B1 inhibitior + 0.9096 90.96%
OATP1B3 inhibitior + 0.9099 90.99%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5712 57.12%
P-glycoprotein inhibitior - 0.6091 60.91%
P-glycoprotein substrate - 0.5669 56.69%
CYP3A4 substrate + 0.6424 64.24%
CYP2C9 substrate - 0.8327 83.27%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.9627 96.27%
CYP2C9 inhibition - 0.9130 91.30%
CYP2C19 inhibition - 0.8893 88.93%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.8186 81.86%
CYP2C8 inhibition + 0.5168 51.68%
CYP inhibitory promiscuity - 0.7796 77.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.8106 81.06%
Skin corrosion - 0.9648 96.48%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6053 60.53%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6271 62.71%
skin sensitisation - 0.9340 93.40%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5624 56.24%
Acute Oral Toxicity (c) III 0.7217 72.17%
Estrogen receptor binding + 0.6347 63.47%
Androgen receptor binding + 0.6253 62.53%
Thyroid receptor binding + 0.5432 54.32%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding + 0.6392 63.92%
PPAR gamma + 0.7243 72.43%
Honey bee toxicity - 0.8211 82.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9248 92.48%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.78% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.26% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.91% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.07% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.15% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.79% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.27% 96.21%
CHEMBL4208 P20618 Proteasome component C5 88.11% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 87.21% 93.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.95% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 86.22% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.16% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.65% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.59% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.57% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.28% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.12% 85.14%
CHEMBL2535 P11166 Glucose transporter 82.01% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.63% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.04% 97.36%

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.
Aloe castellorum

Cross-Links

Top
PubChem 162890996
LOTUS LTS0126826
wikiData Q105177469