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N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-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 4eb9de33-a10a-471b-9780-b1ba5e91510a
Taxonomy Organoheterocyclic compounds > Pyranodioxins
IUPAC Name N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
SMILES (Canonical) CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C
SMILES (Isomeric) CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C
InChI InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)
InChI Key IJASURGZDJYQGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H41NO10
Molecular Weight 503.60 g/mol
Exact Mass 503.27304650 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-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 - 0.4652 46.52%
Caco-2 - 0.8190 81.90%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4662 46.62%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9034 90.34%
P-glycoprotein inhibitior - 0.5172 51.72%
P-glycoprotein substrate + 0.6012 60.12%
CYP3A4 substrate + 0.6823 68.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8658 86.58%
CYP3A4 inhibition - 0.7947 79.47%
CYP2C9 inhibition - 0.8517 85.17%
CYP2C19 inhibition - 0.8567 85.67%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.8268 82.68%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7823 78.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6138 61.38%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9441 94.41%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3974 39.74%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5138 51.38%
skin sensitisation - 0.8204 82.04%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6195 61.95%
Acute Oral Toxicity (c) III 0.6220 62.20%
Estrogen receptor binding + 0.5451 54.51%
Androgen receptor binding + 0.6216 62.16%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7295 72.95%
Aromatase binding + 0.7105 71.05%
PPAR gamma + 0.6032 60.32%
Honey bee toxicity - 0.5989 59.89%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4074 40.74%

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 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.75% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.61% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.24% 92.88%
CHEMBL2581 P07339 Cathepsin D 91.69% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.68% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.96% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 87.09% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.80% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.49% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.18% 95.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.05% 95.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.69% 95.83%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.34% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.29% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.10% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.51% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.40% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.25% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.90% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.33% 95.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.24% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.02% 95.50%

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 9892314
LOTUS LTS0017090
wikiData Q105113874