PlantaeDB Logo
Login Sign-up

[(1aR,3R,4aS,5R,8S,8aS)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate

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

Top
Internal ID 671a1fed-0ee2-4e17-8288-ff8c75792600
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1aR,3R,4aS,5R,8S,8aS)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20+,23+,24+,25+/m1/s1
InChI Key CAFODEOZJJUIRL-HNEBLHQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H38O5
Molecular Weight 418.60 g/mol
Exact Mass 418.27192431 g/mol
Topological Polar Surface Area (TPSA) 73.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.96
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1aR,3R,4aS,5R,8S,8aS)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 - 0.5811 58.11%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5355 53.55%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8233 82.33%
OATP1B3 inhibitior + 0.9538 95.38%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7006 70.06%
P-glycoprotein inhibitior + 0.6822 68.22%
P-glycoprotein substrate - 0.6349 63.49%
CYP3A4 substrate + 0.6787 67.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.5249 52.49%
CYP2C9 inhibition - 0.8096 80.96%
CYP2C19 inhibition - 0.6814 68.14%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.6399 63.99%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8104 81.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.6586 65.86%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.5591 55.91%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8134 81.34%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.7284 72.84%
skin sensitisation - 0.7363 73.63%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5877 58.77%
Acute Oral Toxicity (c) III 0.5856 58.56%
Estrogen receptor binding + 0.8561 85.61%
Androgen receptor binding + 0.6577 65.77%
Thyroid receptor binding - 0.5165 51.65%
Glucocorticoid receptor binding + 0.8652 86.52%
Aromatase binding + 0.6427 64.27%
PPAR gamma + 0.6129 61.29%
Honey bee toxicity - 0.8834 88.34%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.8113 81.13%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.12% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 94.53% 92.50%
CHEMBL2581 P07339 Cathepsin D 93.29% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.26% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.06% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 89.46% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 89.27% 97.79%
CHEMBL1871 P10275 Androgen Receptor 88.81% 96.43%
CHEMBL299 P17252 Protein kinase C alpha 88.31% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.18% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.90% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.87% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.23% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.02% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.73% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.57% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.25% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.92% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.73% 92.62%
CHEMBL1902 P62942 FK506-binding protein 1A 83.64% 97.05%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.13% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.95% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.35% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 80.50% 89.63%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.45% 96.00%

Plants that contains it

Top
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

Top
PubChem 162942393
LOTUS LTS0112782
wikiData Q104951120