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

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 419bb0ca-b6ef-4978-94a6-ae1cf859a1aa
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (2E,4E,6R)-N-[(1R,2S,4R,6S,7S,8S,10S)-6-chloro-1,7,10-trihydroxy-5-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical) CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(C3C(O3)C(=O)C(C1O)(C2O)Cl)O
SMILES (Isomeric) CCCCCC[C@@H](C)/C=C(\C)/C=C/C(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)C(=O)[C@]([C@H]1O)([C@H]2O)Cl)O
InChI InChI=1S/C23H34ClNO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(26)25-15-12-22(30)20-17(31-20)19(28)23(24,18(15)27)21(22)29/h9-11,13,15,17-18,20-21,27,29-30H,4-8,12H2,1-3H3,(H,25,26)/b10-9+,14-11+/t13-,15+,17+,18+,20+,21+,22+,23-/m1/s1
InChI Key VFBABUVNVGVVJL-XMEHQIJLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H34ClNO6
Molecular Weight 456.00 g/mol
Exact Mass 455.2074655 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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RefChem:922641
229334-20-7
CHEBI:224272
(2E,4E,6R)-N-[(1R,2S,4R,6S,7S,8S,10S)-6-chloro-1,7,10-trihydroxy-5-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]-4,6-dimethyldodeca-2,4-dienamide

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9534 95.34%
Caco-2 - 0.7948 79.48%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5089 50.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8932 89.32%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior - 0.7618 76.18%
P-glycoprotein inhibitior - 0.5704 57.04%
P-glycoprotein substrate + 0.6481 64.81%
CYP3A4 substrate + 0.6860 68.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition - 0.6559 65.59%
CYP2C9 inhibition - 0.7329 73.29%
CYP2C19 inhibition - 0.6807 68.07%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.7759 77.59%
CYP2C8 inhibition - 0.6106 61.06%
CYP inhibitory promiscuity - 0.6150 61.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9733 97.33%
Skin irritation - 0.7272 72.72%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7785 77.85%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6052 60.52%
skin sensitisation - 0.8225 82.25%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6722 67.22%
Acute Oral Toxicity (c) III 0.5446 54.46%
Estrogen receptor binding + 0.6709 67.09%
Androgen receptor binding + 0.6463 64.63%
Thyroid receptor binding + 0.5412 54.12%
Glucocorticoid receptor binding - 0.4684 46.84%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.5612 56.12%
Honey bee toxicity - 0.8852 88.52%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6775 67.75%
Fish aquatic toxicity + 0.9798 97.98%

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 98.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.49% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 95.95% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 93.79% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.64% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.56% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.13% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.23% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.32% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.09% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.51% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.47% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.22% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.33% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.96% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.85% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.67% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.07% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.79% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.40% 91.24%
CHEMBL255 P29275 Adenosine A2b receptor 81.31% 98.59%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.17% 97.21%

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 16091503
LOTUS LTS0003940
wikiData Q77573730