(2S)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one

Details

Top
Internal ID ec5d0a14-1b80-40cc-a327-5a0664c1379f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2S)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
SMILES (Canonical) CC1CC2CC(=O)C3CCCN4C3(C1)C2(CCC4)O
SMILES (Isomeric) CC1CC2CC(=O)C3CCCN4C3(C1)[C@@]2(CCC4)O
InChI InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11?,12?,13?,15?,16-/m0/s1
InChI Key DBMXKPOCXQNWOQ-DTLJHZKMSA-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 1.40
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9824 98.24%
Caco-2 + 0.7844 78.44%
Blood Brain Barrier + 0.8629 86.29%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4716 47.16%
OATP2B1 inhibitior - 0.8493 84.93%
OATP1B1 inhibitior + 0.9426 94.26%
OATP1B3 inhibitior + 0.9514 95.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.7618 76.18%
P-glycoprotein inhibitior - 0.9400 94.00%
P-glycoprotein substrate - 0.6767 67.67%
CYP3A4 substrate + 0.5719 57.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4115 41.15%
CYP3A4 inhibition - 0.7224 72.24%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.8951 89.51%
CYP2D6 inhibition - 0.5910 59.10%
CYP1A2 inhibition - 0.9396 93.96%
CYP2C8 inhibition - 0.9559 95.59%
CYP inhibitory promiscuity - 0.9875 98.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5432 54.32%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.8281 82.81%
Skin irritation - 0.6393 63.93%
Skin corrosion - 0.6997 69.97%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7100 71.00%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8037 80.37%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5954 59.54%
Acute Oral Toxicity (c) III 0.6849 68.49%
Estrogen receptor binding + 0.6427 64.27%
Androgen receptor binding + 0.6321 63.21%
Thyroid receptor binding - 0.5913 59.13%
Glucocorticoid receptor binding - 0.4653 46.53%
Aromatase binding + 0.5927 59.27%
PPAR gamma - 0.7331 73.31%
Honey bee toxicity - 0.8837 88.37%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.9299 92.99%

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 96.94% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.11% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.33% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.27% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.99% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.66% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.55% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.86% 82.69%
CHEMBL238 Q01959 Dopamine transporter 85.48% 95.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.12% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.19% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.53% 90.24%
CHEMBL4208 P20618 Proteasome component C5 82.33% 90.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.04% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.80% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 100.00%

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.
Huperzia miyoshiana
Huperzia selago
Huperzia serrata
Lycopodiella inundata
Lycopodium japonicum

Cross-Links

Top
PubChem 5319122
NPASS NPC126813
LOTUS LTS0250430
wikiData Q105103604