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9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane-1,15-diol

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 d46b9aea-e2dd-443f-a659-dd2b758e8699
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name 9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane-1,15-diol
SMILES (Canonical) C1CCCC2(CCCN3C2OC(CCCCCCC4(CCCN5C4OC(CC1)CC5)O)CC3)O
SMILES (Isomeric) C1CCCC2(CCCN3C2OC(CCCCCCC4(CCCN5C4OC(CC1)CC5)O)CC3)O
InChI InChI=1S/C28H50N2O4/c31-27-15-7-3-1-5-11-23-13-21-29-20-10-18-28(32,26(29)33-23)16-8-4-2-6-12-24-14-22-30(19-9-17-27)25(27)34-24/h23-26,31-32H,1-22H2
InChI Key XBUGUOQUMLNGNN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50N2O4
Molecular Weight 478.70 g/mol
Exact Mass 478.37705808 g/mol
Topological Polar Surface Area (TPSA) 65.40 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane-1,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7738 77.38%
Caco-2 - 0.6967 69.67%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4591 45.91%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.9408 94.08%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5465 54.65%
P-glycoprotein inhibitior - 0.7032 70.32%
P-glycoprotein substrate - 0.9178 91.78%
CYP3A4 substrate + 0.5105 51.05%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.7138 71.38%
CYP3A4 inhibition - 0.9454 94.54%
CYP2C9 inhibition - 0.9319 93.19%
CYP2C19 inhibition - 0.8716 87.16%
CYP2D6 inhibition - 0.8880 88.80%
CYP1A2 inhibition - 0.9184 91.84%
CYP2C8 inhibition - 0.8991 89.91%
CYP inhibitory promiscuity - 0.9742 97.42%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.8034 80.34%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.9015 90.15%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6702 67.02%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.7094 70.94%
skin sensitisation - 0.8565 85.65%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6133 61.33%
Acute Oral Toxicity (c) III 0.5649 56.49%
Estrogen receptor binding + 0.7968 79.68%
Androgen receptor binding + 0.5458 54.58%
Thyroid receptor binding + 0.5868 58.68%
Glucocorticoid receptor binding + 0.5661 56.61%
Aromatase binding + 0.6139 61.39%
PPAR gamma + 0.6658 66.58%
Honey bee toxicity - 0.8705 87.05%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.9689 96.89%

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 96.58% 97.25%
CHEMBL3012 Q13946 Phosphodiesterase 7A 94.95% 99.29%
CHEMBL238 Q01959 Dopamine transporter 92.61% 95.88%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 89.46% 94.78%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.41% 95.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.37% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.95% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 88.64% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.52% 94.45%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 88.27% 92.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.35% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.64% 96.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.37% 98.99%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.33% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.62% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.49% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.10% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.35% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.09% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.53% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.31% 95.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.71% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.57% 98.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.01% 98.46%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.80% 97.86%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.53% 100.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.34% 83.57%
CHEMBL2581 P07339 Cathepsin D 80.07% 98.95%

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 14395607
LOTUS LTS0041800
wikiData Q105324715