PlantaeDB Logo
Login Sign-up

EI-2128-1

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 cc3888be-1047-47f4-a950-fefc74f69c73
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (E)-N-[(1R,2'R,3S,3'S,5R,7S)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
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/h9-10,13-15,18-22,27H,4-8,11-12H2,1-3H3,(H,24,25)/b10-9+/t13?,14?,15-,18-,19+,20-,21+,22+,23?/m0/s1
InChI Key VUFZKMYXIBBYJI-XZFFCROKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H35NO6
Molecular Weight 421.50 g/mol
Exact Mass 421.24643784 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

Top
(E)-N-[(1R,2'R,3S,3'S,5R,7S)-2'-Hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide
(E)-N-[(1S,2'R,3R,3'S,5S,7R)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide

2D Structure

Top
2D Structure of EI-2128-1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8655 86.55%
Caco-2 - 0.7511 75.11%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5629 56.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8325 83.25%
OATP1B3 inhibitior + 0.9099 90.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior - 0.8885 88.85%
P-glycoprotein inhibitior - 0.4791 47.91%
P-glycoprotein substrate + 0.6021 60.21%
CYP3A4 substrate + 0.6673 66.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition + 0.5345 53.45%
CYP2C9 inhibition - 0.8103 81.03%
CYP2C19 inhibition - 0.8068 80.68%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.8461 84.61%
CYP2C8 inhibition - 0.6134 61.34%
CYP inhibitory promiscuity - 0.7999 79.99%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5076 50.76%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9692 96.92%
Skin irritation - 0.7183 71.83%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.7337 73.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3665 36.65%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5075 50.75%
skin sensitisation - 0.8357 83.57%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5840 58.40%
Acute Oral Toxicity (c) III 0.4841 48.41%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.6743 67.43%
Thyroid receptor binding - 0.5372 53.72%
Glucocorticoid receptor binding + 0.5985 59.85%
Aromatase binding + 0.6314 63.14%
PPAR gamma + 0.6127 61.27%
Honey bee toxicity - 0.8847 88.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6425 64.25%
Fish aquatic toxicity + 0.9561 95.61%

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 99.36% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 98.45% 98.03%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.36% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 95.24% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.53% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.16% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.14% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 90.76% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 90.03% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.49% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.03% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.79% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.78% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.44% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.19% 92.86%
CHEMBL268 P43235 Cathepsin K 84.96% 96.85%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.84% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.03% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 83.82% 95.93%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.22% 91.81%
CHEMBL2514 O95665 Neurotensin receptor 2 82.21% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.92% 90.71%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 81.55% 82.05%
CHEMBL236 P41143 Delta opioid receptor 81.35% 99.35%
CHEMBL3776 Q14790 Caspase-8 80.77% 97.06%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.76% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.29% 90.93%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.04% 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 11339193
LOTUS LTS0006384
wikiData Q77385342