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(1S,4R,5S,8R)-1-hydroxy-8-[(E,3R)-3-hydroxydec-1-enyl]-4-methyl-6-oxa-3-azabicyclo[3.2.1]octane-2,7-dione

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 7fca0495-54ef-4329-81d6-a89d34e54199
Taxonomy Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines
IUPAC Name (1S,4R,5S,8R)-1-hydroxy-8-[(E,3R)-3-hydroxydec-1-enyl]-4-methyl-6-oxa-3-azabicyclo[3.2.1]octane-2,7-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H27NO5/c1-3-4-5-6-7-8-12(19)9-10-13-14-11(2)18-15(20)17(13,22)16(21)23-14/h9-14,19,22H,3-8H2,1-2H3,(H,18,20)/b10-9+/t11-,12-,13-,14-,17+/m1/s1
InChI Key XDVNOKOPZHBIMT-RSNDPORUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H27NO5
Molecular Weight 325.40 g/mol
Exact Mass 325.18892296 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,5S,8R)-1-hydroxy-8-[(E,3R)-3-hydroxydec-1-enyl]-4-methyl-6-oxa-3-azabicyclo[3.2.1]octane-2,7-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6957 69.57%
Caco-2 - 0.7628 76.28%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6891 68.91%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.9057 90.57%
OATP1B3 inhibitior + 0.9125 91.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior - 0.9309 93.09%
P-glycoprotein inhibitior - 0.8391 83.91%
P-glycoprotein substrate - 0.5350 53.50%
CYP3A4 substrate + 0.5257 52.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.8950 89.50%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.8822 88.22%
CYP2D6 inhibition - 0.9520 95.20%
CYP1A2 inhibition - 0.8832 88.32%
CYP2C8 inhibition - 0.7912 79.12%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5744 57.44%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9932 99.32%
Skin irritation - 0.7176 71.76%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5888 58.88%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8299 82.99%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7641 76.41%
Acute Oral Toxicity (c) III 0.5211 52.11%
Estrogen receptor binding - 0.4769 47.69%
Androgen receptor binding - 0.6879 68.79%
Thyroid receptor binding + 0.5768 57.68%
Glucocorticoid receptor binding + 0.6701 67.01%
Aromatase binding - 0.5137 51.37%
PPAR gamma - 0.6040 60.40%
Honey bee toxicity - 0.9070 90.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6793 67.93%
Fish aquatic toxicity + 0.8746 87.46%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.01% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.76% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.24% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 93.17% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.33% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 90.57% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.21% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.46% 92.86%
CHEMBL255 P29275 Adenosine A2b receptor 88.61% 98.59%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.16% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.90% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 87.77% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.31% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.14% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.75% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.92% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.89% 94.45%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.60% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.98% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.90% 92.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.63% 92.88%
CHEMBL1902 P62942 FK506-binding protein 1A 81.31% 97.05%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.24% 85.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.16% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.64% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.42% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44542386
LOTUS LTS0268384
wikiData Q105326089