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2-hydroxy-N-[6-[(6-hydroxyoxan-2-yl)methyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide

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 ff0ae1ba-6506-4f16-80be-0b7e44f08e33
Taxonomy Organoheterocyclic compounds > Pyranodioxins
IUPAC Name 2-hydroxy-N-[6-[(6-hydroxyoxan-2-yl)methyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H45NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-23,25,29-30H,1,8-13H2,2-7H3,(H,28,31)
InChI Key KRUGJXMIOXHJEU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H45NO10
Molecular Weight 543.60 g/mol
Exact Mass 543.30434663 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[6-[(6-hydroxyoxan-2-yl)methyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6294 62.94%
Caco-2 - 0.8087 80.87%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7024 70.24%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8274 82.74%
P-glycoprotein inhibitior + 0.6223 62.23%
P-glycoprotein substrate + 0.6093 60.93%
CYP3A4 substrate + 0.7007 70.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8614 86.14%
CYP3A4 inhibition - 0.7666 76.66%
CYP2C9 inhibition - 0.8557 85.57%
CYP2C19 inhibition - 0.8589 85.89%
CYP2D6 inhibition - 0.9276 92.76%
CYP1A2 inhibition - 0.8078 80.78%
CYP2C8 inhibition + 0.5595 55.95%
CYP inhibitory promiscuity - 0.8320 83.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5977 59.77%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.7245 72.45%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3839 38.39%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8281 82.81%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6344 63.44%
Acute Oral Toxicity (c) III 0.6206 62.06%
Estrogen receptor binding + 0.5507 55.07%
Androgen receptor binding + 0.6394 63.94%
Thyroid receptor binding - 0.5729 57.29%
Glucocorticoid receptor binding + 0.7190 71.90%
Aromatase binding + 0.6999 69.99%
PPAR gamma + 0.6049 60.49%
Honey bee toxicity - 0.6548 65.48%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9018 90.18%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.83% 92.88%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.01% 95.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.79% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 90.97% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.89% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 90.71% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.70% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.37% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.87% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.91% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.67% 98.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.52% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.13% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.07% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.43% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.45% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.13% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 83.00% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.41% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.50% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 9937226
LOTUS LTS0057099
wikiData Q105145237