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(1S,8S,10R,15R,22S,29R)-10-methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol

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 e2e4718c-4d75-4ee2-bb73-c5a2d8bcb7c8
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (1S,8S,10R,15R,22S,29R)-10-methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol
SMILES (Canonical) CC12C3CCCCCCC4CCN5CCCC(C5O4)(CCCCCCC(O1)CCN2CCC3)O
SMILES (Isomeric) C[C@]12[C@@H]3CCCCCC[C@H]4CCN5CCC[C@]([C@H]5O4)(CCCCCC[C@H](O1)CCN2CCC3)O
InChI InChI=1S/C29H52N2O3/c1-28-24-12-6-2-3-7-14-25-16-22-30-20-11-19-29(32,27(30)33-25)18-9-5-4-8-15-26(34-28)17-23-31(28)21-10-13-24/h24-27,32H,2-23H2,1H3/t24-,25+,26+,27-,28-,29+/m1/s1
InChI Key WUPBCHMPCIYJCM-VRZSYJHESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H52N2O3
Molecular Weight 476.70 g/mol
Exact Mass 476.39779352 g/mol
Topological Polar Surface Area (TPSA) 45.20 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.84
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,8S,10R,15R,22S,29R)-10-methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9429 94.29%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.6345 63.45%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.9124 91.24%
OATP1B3 inhibitior + 0.9463 94.63%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5674 56.74%
P-glycoprotein inhibitior - 0.7226 72.26%
P-glycoprotein substrate - 0.7316 73.16%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7523 75.23%
CYP3A4 inhibition - 0.9625 96.25%
CYP2C9 inhibition - 0.9457 94.57%
CYP2C19 inhibition - 0.8086 80.86%
CYP2D6 inhibition - 0.7876 78.76%
CYP1A2 inhibition - 0.9301 93.01%
CYP2C8 inhibition - 0.6130 61.30%
CYP inhibitory promiscuity - 0.9755 97.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6185 61.85%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8888 88.88%
Skin irritation - 0.7525 75.25%
Skin corrosion - 0.8862 88.62%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7143 71.43%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8424 84.24%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6678 66.78%
Acute Oral Toxicity (c) III 0.5679 56.79%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.5490 54.90%
Thyroid receptor binding + 0.5337 53.37%
Glucocorticoid receptor binding + 0.6558 65.58%
Aromatase binding + 0.6115 61.15%
PPAR gamma - 0.5443 54.43%
Honey bee toxicity - 0.8619 86.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.9410 94.10%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.41% 97.25%
CHEMBL3012 Q13946 Phosphodiesterase 7A 94.07% 99.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.19% 96.09%
CHEMBL238 Q01959 Dopamine transporter 90.81% 95.88%
CHEMBL259 P32245 Melanocortin receptor 4 90.39% 95.38%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 89.85% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.58% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.11% 82.69%
CHEMBL4072 P07858 Cathepsin B 89.07% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.04% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.63% 97.28%
CHEMBL2581 P07339 Cathepsin D 87.50% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.46% 95.17%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.30% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.68% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.67% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.41% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.15% 93.04%
CHEMBL237 P41145 Kappa opioid receptor 85.64% 98.10%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.41% 90.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.94% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.26% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.20% 95.83%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.10% 95.36%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 82.36% 92.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.28% 100.00%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 81.84% 97.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.54% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.26% 99.18%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.25% 98.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.29% 92.62%

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 162864412
LOTUS LTS0227405
wikiData Q105313211