PlantaeDB Logo
Login Sign-up

(1S,2R,4S,10R,11R)-6-hydroxy-11-methyl-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-5-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

Top
Internal ID 522d8ae2-9533-4167-8854-13899404f61e
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (1S,2R,4S,10R,11R)-6-hydroxy-11-methyl-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-5-one
SMILES (Canonical) CC12CCCC3(C1CCC45C3CC(CC4)C(=O)C5O)C6N(C2)CCO6
SMILES (Isomeric) C[C@@]12CCC[C@@]3([C@@H]1CCC45[C@H]3C[C@H](CC4)C(=O)C5O)C6N(C2)CCO6
InChI InChI=1S/C21H31NO3/c1-19-5-2-6-21(18-22(12-19)9-10-25-18)14(19)4-8-20-7-3-13(11-15(20)21)16(23)17(20)24/h13-15,17-18,24H,2-12H2,1H3/t13-,14+,15+,17?,18?,19-,20?,21-/m0/s1
InChI Key TYWMYARFUPLAIL-YMAXNEOZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H31NO3
Molecular Weight 345.50 g/mol
Exact Mass 345.23039385 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,4S,10R,11R)-6-hydroxy-11-methyl-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-5-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9751 97.51%
Caco-2 + 0.6614 66.14%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4746 47.46%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8970 89.70%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.8874 88.74%
P-glycoprotein substrate - 0.6978 69.78%
CYP3A4 substrate + 0.6702 67.02%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.7776 77.76%
CYP3A4 inhibition - 0.8767 87.67%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.7588 75.88%
CYP2D6 inhibition - 0.8194 81.94%
CYP1A2 inhibition - 0.9184 91.84%
CYP2C8 inhibition - 0.7322 73.22%
CYP inhibitory promiscuity - 0.9378 93.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5743 57.43%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.7681 76.81%
Skin corrosion - 0.8823 88.23%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4116 41.16%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5197 51.97%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5515 55.15%
Acute Oral Toxicity (c) III 0.6252 62.52%
Estrogen receptor binding + 0.7452 74.52%
Androgen receptor binding + 0.6627 66.27%
Thyroid receptor binding + 0.6624 66.24%
Glucocorticoid receptor binding + 0.7313 73.13%
Aromatase binding - 0.4848 48.48%
PPAR gamma - 0.5918 59.18%
Honey bee toxicity - 0.8429 84.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.6390 63.90%

Targets

Top

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
CHEMBL4040 P28482 MAP kinase ERK2 98.81% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.47% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.06% 96.77%
CHEMBL2581 P07339 Cathepsin D 91.24% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.91% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.90% 82.69%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.44% 95.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.90% 91.11%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.76% 90.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.39% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.27% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.54% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 86.67% 99.29%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.42% 98.46%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.13% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.60% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.42% 86.33%
CHEMBL4072 P07858 Cathepsin B 83.25% 93.67%
CHEMBL1937 Q92769 Histone deacetylase 2 83.19% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.75% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 82.27% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.24% 90.71%
CHEMBL238 Q01959 Dopamine transporter 82.09% 95.88%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.51% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.76% 89.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.09% 95.53%

Plants that contains it

Top
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.
Aconitum heterophyllum

Cross-Links

Top
PubChem 44152935
NPASS NPC298734