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(3,3,6a,7a-Tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-7-yl)methyl octadec-9-enoate

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 335ab668-edb0-4587-af2d-97044ec51e2a
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-7-yl)methyl octadec-9-enoate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)OCC1C2(CCCC(C2C(=O)C3C1(O3)C)(C)C)C
SMILES (Isomeric) CCCCCCCCC=CCCCCCCCC(=O)OCC1C2(CCCC(C2C(=O)C3C1(O3)C)(C)C)C
InChI InChI=1S/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(34)36-25-26-32(4)24-21-23-31(2,3)29(32)28(35)30-33(26,5)37-30/h13-14,26,29-30H,6-12,15-25H2,1-5H3
InChI Key WAHVMDHYFIGECH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H56O4
Molecular Weight 516.80 g/mol
Exact Mass 516.41786026 g/mol
Topological Polar Surface Area (TPSA) 55.90 Ų
XlogP 10.60
Atomic LogP (AlogP) 8.76
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,3,6a,7a-Tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-7-yl)methyl octadec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9879 98.79%
Caco-2 - 0.7193 71.93%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6926 69.26%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.7268 72.68%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8813 88.13%
P-glycoprotein inhibitior + 0.7069 70.69%
P-glycoprotein substrate - 0.7116 71.16%
CYP3A4 substrate + 0.6480 64.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.7905 79.05%
CYP2C9 inhibition - 0.7292 72.92%
CYP2C19 inhibition - 0.6962 69.62%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.7738 77.38%
CYP2C8 inhibition + 0.5075 50.75%
CYP inhibitory promiscuity - 0.8355 83.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6460 64.60%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.8849 88.49%
Skin irritation - 0.6976 69.76%
Skin corrosion - 0.9510 95.10%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3714 37.14%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.7801 78.01%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5884 58.84%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8110 81.10%
Acute Oral Toxicity (c) III 0.5408 54.08%
Estrogen receptor binding + 0.5992 59.92%
Androgen receptor binding + 0.6252 62.52%
Thyroid receptor binding - 0.6094 60.94%
Glucocorticoid receptor binding + 0.5872 58.72%
Aromatase binding - 0.5172 51.72%
PPAR gamma - 0.5076 50.76%
Honey bee toxicity - 0.9261 92.61%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.8878 88.78%
Fish aquatic toxicity + 0.9957 99.57%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.94% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.49% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.79% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 92.68% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.42% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.86% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.51% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.52% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 89.02% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.49% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 87.54% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.82% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.57% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.07% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.34% 95.50%
CHEMBL1871 P10275 Androgen Receptor 84.16% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.12% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.26% 95.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.96% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.76% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.74% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.69% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.56% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.17% 90.08%
CHEMBL325 Q13547 Histone deacetylase 1 80.68% 95.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.35% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 80.29% 91.49%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.27% 96.00%

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 139586398
LOTUS LTS0169236
wikiData Q104200047