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N-(2'-methoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide

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 ebef8c4d-902e-485a-9584-35f2b781b17f
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name N-(2'-methoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical) CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(C3C(O3)C(=O)C4C2O4)OC1OC
SMILES (Isomeric) CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(C3C(O3)C(=O)C4C2O4)OC1OC
InChI InChI=1S/C24H35NO6/c1-5-6-7-8-9-14(2)12-15(3)10-11-17(26)25-16-13-24(31-23(16)28-4)21-19(29-21)18(27)20-22(24)30-20/h10-12,14,16,19-23H,5-9,13H2,1-4H3,(H,25,26)
InChI Key GKVIDXZWKPCOHE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO6
Molecular Weight 433.50 g/mol
Exact Mass 433.24643784 g/mol
Topological Polar Surface Area (TPSA) 89.70 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(2'-methoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9786 97.86%
Caco-2 - 0.6130 61.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4794 47.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6322 63.22%
BSEP inhibitior - 0.5350 53.50%
P-glycoprotein inhibitior + 0.6999 69.99%
P-glycoprotein substrate + 0.6141 61.41%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.5932 59.32%
CYP2C9 inhibition - 0.7496 74.96%
CYP2C19 inhibition - 0.7439 74.39%
CYP2D6 inhibition - 0.9017 90.17%
CYP1A2 inhibition - 0.7340 73.40%
CYP2C8 inhibition - 0.5615 56.15%
CYP inhibitory promiscuity - 0.5356 53.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5054 50.54%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9592 95.92%
Skin irritation - 0.7244 72.44%
Skin corrosion - 0.9110 91.10%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8404 84.04%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5427 54.27%
skin sensitisation - 0.8179 81.79%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) III 0.5289 52.89%
Estrogen receptor binding + 0.6984 69.84%
Androgen receptor binding + 0.6794 67.94%
Thyroid receptor binding + 0.5181 51.81%
Glucocorticoid receptor binding + 0.6252 62.52%
Aromatase binding + 0.6804 68.04%
PPAR gamma + 0.5819 58.19%
Honey bee toxicity - 0.8479 84.79%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7275 72.75%
Fish aquatic toxicity + 0.9426 94.26%

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 98.58% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 97.91% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.47% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 91.14% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 90.11% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.46% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.93% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.71% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.60% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.23% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.12% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.57% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.11% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.68% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.86% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.59% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.52% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 83.42% 89.63%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.29% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.10% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 81.72% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.14% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.82% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.48% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.06% 91.81%

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 85243518
LOTUS LTS0032816
wikiData Q104167258