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2-[4-[6-(1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl)-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide

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 2ce4ae6e-db4e-46b4-82ed-800a59607075
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
IUPAC Name 2-[4-[6-(1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl)-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)
InChI Key KVTPRMVXYZKLIG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H44N2O9
Molecular Weight 600.70 g/mol
Exact Mass 600.30468099 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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NCI60_002951

2D Structure

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2D Structure of 2-[4-[6-(1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl)-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9138 91.38%
Caco-2 - 0.8220 82.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4228 42.28%
OATP2B1 inhibitior + 0.5751 57.51%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8859 88.59%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.7730 77.30%
P-glycoprotein substrate + 0.7123 71.23%
CYP3A4 substrate + 0.6976 69.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.8367 83.67%
CYP2C9 inhibition - 0.7804 78.04%
CYP2C19 inhibition - 0.7982 79.82%
CYP2D6 inhibition - 0.9053 90.53%
CYP1A2 inhibition - 0.8493 84.93%
CYP2C8 inhibition + 0.6554 65.54%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4613 46.13%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.7598 75.98%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7246 72.46%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7877 78.77%
Acute Oral Toxicity (c) III 0.4918 49.18%
Estrogen receptor binding + 0.7670 76.70%
Androgen receptor binding + 0.7140 71.40%
Thyroid receptor binding + 0.5471 54.71%
Glucocorticoid receptor binding + 0.7841 78.41%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.7188 71.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.3878 38.78%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.32% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.57% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.38% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.98% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.09% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.97% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.75% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 87.35% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.83% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.78% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.69% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.36% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 82.70% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.35% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.88% 90.24%
CHEMBL230 P35354 Cyclooxygenase-2 81.82% 89.63%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.55% 85.00%
CHEMBL5028 O14672 ADAM10 80.20% 97.50%

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 54719009
LOTUS LTS0094403
wikiData Q105146731