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(1S,8R,10R,15R,22R,29S,32S)-32-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 f1c17b70-c44c-46f6-b79b-633284c70be0
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (1S,8R,10R,15R,22R,29S,32S)-32-methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H52N2O3/c1-23-22-31-19-10-13-24-12-6-2-3-7-14-25-16-21-30-20-11-18-29(32,28(30)33-25)17-9-5-4-8-15-26(23)34-27(24)31/h23-28,32H,2-22H2,1H3/t23-,24+,25+,26+,27+,28-,29-/m0/s1
InChI Key VJEURJNEIZLTJG-DHWIROBRSA-N
Popularity 2 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 6.60
Atomic LogP (AlogP) 5.70
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,8R,10R,15R,22R,29S,32S)-32-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 + 0.9465 94.65%
Caco-2 - 0.5370 53.70%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6204 62.04%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.9024 90.24%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6201 62.01%
P-glycoprotein inhibitior - 0.6876 68.76%
P-glycoprotein substrate - 0.6415 64.15%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7523 75.23%
CYP3A4 inhibition - 0.9606 96.06%
CYP2C9 inhibition - 0.9373 93.73%
CYP2C19 inhibition - 0.7526 75.26%
CYP2D6 inhibition - 0.7908 79.08%
CYP1A2 inhibition - 0.9382 93.82%
CYP2C8 inhibition - 0.7099 70.99%
CYP inhibitory promiscuity - 0.9775 97.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6117 61.17%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7458 74.58%
Skin corrosion - 0.8834 88.34%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4234 42.34%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.7568 75.68%
skin sensitisation - 0.8381 83.81%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6921 69.21%
Acute Oral Toxicity (c) III 0.5925 59.25%
Estrogen receptor binding + 0.6859 68.59%
Androgen receptor binding + 0.5788 57.88%
Thyroid receptor binding - 0.4889 48.89%
Glucocorticoid receptor binding + 0.5639 56.39%
Aromatase binding - 0.5085 50.85%
PPAR gamma - 0.5549 55.49%
Honey bee toxicity - 0.8812 88.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.8875 88.75%

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 97.96% 97.25%
CHEMBL3012 Q13946 Phosphodiesterase 7A 95.65% 99.29%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 95.57% 94.78%
CHEMBL238 Q01959 Dopamine transporter 92.79% 95.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL4072 P07858 Cathepsin B 90.45% 93.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.97% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.90% 95.50%
CHEMBL2581 P07339 Cathepsin D 88.84% 98.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.61% 98.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.60% 93.04%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.51% 98.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.93% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.58% 95.17%
CHEMBL237 P41145 Kappa opioid receptor 86.49% 98.10%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.91% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.16% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.83% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.57% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.55% 94.45%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.80% 95.27%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.79% 98.46%
CHEMBL2094108 P49354 Protein farnesyltransferase 82.70% 97.92%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.27% 95.58%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.45% 97.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.31% 95.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.20% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.61% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.61% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.24% 91.03%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.13% 96.03%

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 163076644
LOTUS LTS0026486
wikiData Q105287194