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2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)-N-[8-methoxy-7,7-dimethyl-6-[(6-oxooxan-2-yl)methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-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 84e80ad0-0efd-4273-a3ca-dc34bbfaface
Taxonomy Organoheterocyclic compounds > Pyranodioxins
IUPAC Name 2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)-N-[8-methoxy-7,7-dimethyl-6-[(6-oxooxan-2-yl)methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]acetamide
SMILES (Canonical) CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC4CCCC(=O)O4)(C)C)OC)OCO2)O)OC)C
SMILES (Isomeric) CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC4CCCC(=O)O4)(C)C)OC)OCO2)O)OC)C
InChI InChI=1S/C27H43NO10/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/h15-18,20-23,25,30H,1,8-13H2,2-7H3,(H,28,31)
InChI Key YEOHBVHDIRWTMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO10
Molecular Weight 541.60 g/mol
Exact Mass 541.28869657 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)-N-[8-methoxy-7,7-dimethyl-6-[(6-oxooxan-2-yl)methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-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 - 0.4713 47.13%
Caco-2 - 0.7857 78.57%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7249 72.49%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9055 90.55%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6473 64.73%
P-glycoprotein inhibitior + 0.6563 65.63%
P-glycoprotein substrate + 0.5991 59.91%
CYP3A4 substrate + 0.7036 70.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.7241 72.41%
CYP2C9 inhibition - 0.8457 84.57%
CYP2C19 inhibition - 0.8525 85.25%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.8322 83.22%
CYP2C8 inhibition + 0.5756 57.56%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5844 58.44%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9315 93.15%
Skin irritation - 0.7352 73.52%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6118 61.18%
Human Ether-a-go-go-Related Gene inhibition - 0.3602 36.02%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6534 65.34%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6599 65.99%
Acute Oral Toxicity (c) III 0.6294 62.94%
Estrogen receptor binding + 0.5913 59.13%
Androgen receptor binding + 0.6304 63.04%
Thyroid receptor binding - 0.5449 54.49%
Glucocorticoid receptor binding + 0.8026 80.26%
Aromatase binding + 0.7046 70.46%
PPAR gamma + 0.6539 65.39%
Honey bee toxicity - 0.6535 65.35%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9492 94.92%

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 99.00% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.62% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.48% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 91.89% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.35% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.48% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.82% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.70% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.63% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.53% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.39% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.22% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.62% 96.47%
CHEMBL204 P00734 Thrombin 85.93% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.25% 97.14%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.22% 95.36%
CHEMBL3401 O75469 Pregnane X receptor 84.45% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.71% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.62% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.60% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 82.59% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.72% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.53% 86.33%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.52% 80.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.44% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.80% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.73% 99.23%
CHEMBL1871 P10275 Androgen Receptor 80.66% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.15% 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 74382353
LOTUS LTS0228551
wikiData Q105347332