2-Hydroxy-5-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

Details

Top
Internal ID 1e23e374-f5e5-49cd-a9fe-72170b233ae4
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name 2-hydroxy-5-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILES (Canonical) CC1CCC2(C34C1CC(=O)C3CCCN2CCC4)O
SMILES (Isomeric) CC1CCC2(C34C1CC(=O)C3CCCN2CCC4)O
InChI InChI=1S/C16H25NO2/c1-11-5-7-16(19)15-6-3-9-17(16)8-2-4-12(15)14(18)10-13(11)15/h11-13,19H,2-10H2,1H3
InChI Key GHPFLVINFUQOIT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H25NO2
Molecular Weight 263.37 g/mol
Exact Mass 263.188529040 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-Hydroxy-5-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 + 0.7308 73.08%
Blood Brain Barrier + 0.8879 88.79%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5929 59.29%
OATP2B1 inhibitior - 0.8478 84.78%
OATP1B1 inhibitior + 0.9146 91.46%
OATP1B3 inhibitior + 0.9515 95.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.6416 64.16%
P-glycoprotein inhibitior - 0.9404 94.04%
P-glycoprotein substrate - 0.6881 68.81%
CYP3A4 substrate + 0.5829 58.29%
CYP2C9 substrate - 0.7818 78.18%
CYP2D6 substrate - 0.7874 78.74%
CYP3A4 inhibition - 0.6969 69.69%
CYP2C9 inhibition - 0.8456 84.56%
CYP2C19 inhibition - 0.8394 83.94%
CYP2D6 inhibition - 0.7240 72.40%
CYP1A2 inhibition - 0.9393 93.93%
CYP2C8 inhibition - 0.9424 94.24%
CYP inhibitory promiscuity - 0.9712 97.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5706 57.06%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9222 92.22%
Skin irritation - 0.7183 71.83%
Skin corrosion - 0.8480 84.80%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7602 76.02%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8221 82.21%
Acute Oral Toxicity (c) III 0.6619 66.19%
Estrogen receptor binding - 0.5374 53.74%
Androgen receptor binding + 0.7253 72.53%
Thyroid receptor binding - 0.6523 65.23%
Glucocorticoid receptor binding - 0.6028 60.28%
Aromatase binding - 0.5452 54.52%
PPAR gamma - 0.7376 73.76%
Honey bee toxicity - 0.9047 90.47%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity - 0.7859 78.59%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.78% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.62% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.14% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.54% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.87% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.76% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.94% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 86.54% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.01% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.49% 92.94%
CHEMBL217 P14416 Dopamine D2 receptor 84.22% 95.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.84% 90.24%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.04% 99.29%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.89% 94.78%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.42% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.32% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.26% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.29% 95.89%

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.
Lycopodium clavatum

Cross-Links

Top
PubChem 162977713
LOTUS LTS0137301
wikiData Q105008657