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5-hydroxy-4-[(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienoyl]-1,2-dihydropyrrol-3-one

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 ee386d9c-3046-4536-8890-2b5e2a8b1c5a
Taxonomy Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
IUPAC Name 5-hydroxy-4-[(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienoyl]-1,2-dihydropyrrol-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,23-24,28H,8-9H2,1-4H3/b6-5+,10-7+
InChI Key UNOPAVUMZBJPHH-WEYXYWBQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H27NO8
Molecular Weight 433.50 g/mol
Exact Mass 433.17366682 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-4-[(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienoyl]-1,2-dihydropyrrol-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8443 84.43%
Caco-2 - 0.6265 62.65%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5721 57.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8602 86.02%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9622 96.22%
P-glycoprotein inhibitior + 0.5732 57.32%
P-glycoprotein substrate + 0.5977 59.77%
CYP3A4 substrate + 0.6485 64.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.9068 90.68%
CYP2C9 inhibition - 0.7793 77.93%
CYP2C19 inhibition - 0.7722 77.22%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition - 0.7749 77.49%
CYP2C8 inhibition + 0.4646 46.46%
CYP inhibitory promiscuity - 0.7604 76.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5214 52.14%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9600 96.00%
Skin irritation - 0.7455 74.55%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6667 66.67%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5158 51.58%
skin sensitisation - 0.8179 81.79%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6706 67.06%
Acute Oral Toxicity (c) III 0.4855 48.55%
Estrogen receptor binding + 0.7193 71.93%
Androgen receptor binding + 0.6923 69.23%
Thyroid receptor binding + 0.5434 54.34%
Glucocorticoid receptor binding + 0.7303 73.03%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.6643 66.43%
Honey bee toxicity - 0.8134 81.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4506 45.06%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.67% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.62% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.11% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.99% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.31% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.76% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.60% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.06% 92.29%
CHEMBL255 P29275 Adenosine A2b receptor 88.28% 98.59%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.97% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 86.29% 94.75%
CHEMBL236 P41143 Delta opioid receptor 85.12% 99.35%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.85% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.84% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.76% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.43% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.71% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 81.57% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 81.19% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.50% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.19% 96.61%

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 6450323
LOTUS LTS0185348
wikiData Q105299992