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N-(2',6-dihydroxyspiro[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 9ebe4570-7693-4989-abb1-300f6bb0c746
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name N-(2',6-dihydroxyspiro[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(C4C2O4)O)OC1O
SMILES (Isomeric) CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(C3C(O3)C(C4C2O4)O)OC1O
InChI InChI=1S/C23H35NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-11,13,15,17-22,26-27H,4-8,12H2,1-3H3,(H,24,25)
InChI Key NDLASBSIMFTZFG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H35NO6
Molecular Weight 421.50 g/mol
Exact Mass 421.24643784 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(2',6-dihydroxyspiro[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 + 0.9340 93.40%
Caco-2 - 0.6914 69.14%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5277 52.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8951 89.51%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior - 0.8399 83.99%
P-glycoprotein inhibitior - 0.5898 58.98%
P-glycoprotein substrate + 0.5710 57.10%
CYP3A4 substrate + 0.6685 66.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.6481 64.81%
CYP2C9 inhibition - 0.7617 76.17%
CYP2C19 inhibition - 0.7631 76.31%
CYP2D6 inhibition - 0.9122 91.22%
CYP1A2 inhibition - 0.7763 77.63%
CYP2C8 inhibition - 0.6635 66.35%
CYP inhibitory promiscuity - 0.6710 67.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4807 48.07%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9777 97.77%
Skin irritation - 0.6991 69.91%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7523 75.23%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5680 56.80%
skin sensitisation - 0.8140 81.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) III 0.4939 49.39%
Estrogen receptor binding + 0.5805 58.05%
Androgen receptor binding - 0.4818 48.18%
Thyroid receptor binding - 0.5657 56.57%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5685 56.85%
PPAR gamma - 0.5267 52.67%
Honey bee toxicity - 0.8639 86.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6120 61.20%
Fish aquatic toxicity + 0.9556 95.56%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 96.49% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.36% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.34% 92.86%
CHEMBL2581 P07339 Cathepsin D 93.91% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.57% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.95% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.90% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.48% 93.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.58% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.23% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.53% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.78% 100.00%
CHEMBL3776 Q14790 Caspase-8 88.11% 97.06%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.89% 96.61%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.07% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.02% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.53% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 86.34% 97.79%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.27% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.13% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.35% 96.38%
CHEMBL2514 O95665 Neurotensin receptor 2 85.32% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.45% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.37% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.16% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.00% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.17% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.01% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.72% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.63% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.69% 96.95%
CHEMBL236 P41143 Delta opioid receptor 80.66% 99.35%
CHEMBL226 P30542 Adenosine A1 receptor 80.35% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.32% 91.24%

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 85065298
LOTUS LTS0054975
wikiData Q104172348