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(E)-N-[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dec-2-enamide

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 5c63af15-9033-4662-a1db-c993a5653181
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (E)-N-[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dec-2-enamide
SMILES (Canonical) CCCCCCCC=CC(=O)NC1CC2(C3C(O3)C(C(C1O)C2=O)O)O
SMILES (Isomeric) CCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)[C@@H]([C@H]([C@@H]1O)C2=O)O)O
InChI InChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-12(21)20-11-10-19(25)17(24)13(14(11)22)15(23)16-18(19)26-16/h8-9,11,13-16,18,22-23,25H,2-7,10H2,1H3,(H,20,21)/b9-8+/t11-,13-,14+,15+,16-,18-,19+/m0/s1
InChI Key RPNMQCNKXLDNIP-UARGEGERSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H29NO6
Molecular Weight 367.40 g/mol
Exact Mass 367.19948764 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.21
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dec-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8284 82.84%
Caco-2 - 0.8358 83.58%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4634 46.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8611 86.11%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9246 92.46%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior - 0.8456 84.56%
P-glycoprotein inhibitior - 0.8405 84.05%
P-glycoprotein substrate - 0.5485 54.85%
CYP3A4 substrate + 0.6247 62.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition - 0.6207 62.07%
CYP2C9 inhibition - 0.8006 80.06%
CYP2C19 inhibition - 0.7379 73.79%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition - 0.8321 83.21%
CYP2C8 inhibition - 0.7176 71.76%
CYP inhibitory promiscuity - 0.7135 71.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9743 97.43%
Skin irritation - 0.7264 72.64%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4397 43.97%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5606 56.06%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6302 63.02%
Acute Oral Toxicity (c) III 0.5704 57.04%
Estrogen receptor binding + 0.6439 64.39%
Androgen receptor binding - 0.5696 56.96%
Thyroid receptor binding - 0.5469 54.69%
Glucocorticoid receptor binding + 0.5411 54.11%
Aromatase binding - 0.5785 57.85%
PPAR gamma - 0.4893 48.93%
Honey bee toxicity - 0.9316 93.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7175 71.75%
Fish aquatic toxicity + 0.9249 92.49%

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
CHEMBL221 P23219 Cyclooxygenase-1 96.92% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.78% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.80% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.97% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.40% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.16% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 89.75% 98.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.97% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.47% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.28% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.52% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.98% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.62% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.45% 99.23%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 84.36% 88.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.19% 80.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.05% 96.38%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.56% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.25% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.48% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.94% 97.09%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.80% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 81.23% 94.73%

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 163190027
LOTUS LTS0146041
wikiData Q105242815