PlantaeDB Logo
Login Sign-up

(4Z,12S,14S,19Z,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-triene

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

Top
Internal ID 58abcf21-f6d3-4e86-8f40-f37f8b75b82a
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (4Z,12S,14S,19Z,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-triene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,5,9-10,13-14,29-32H,1,3-4,6-8,11-12,15-28H2/b5-2-,13-9-,14-10-/t29-,30-,31+,32-/m0/s1
InChI Key KYXZIGXCIMUDCR-KYJQXYPKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H54N2
Molecular Weight 466.80 g/mol
Exact Mass 466.428699731 g/mol
Topological Polar Surface Area (TPSA) 6.50 Ų
XlogP 9.70
Atomic LogP (AlogP) 8.02
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4Z,12S,14S,19Z,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-triene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9549 95.49%
Caco-2 + 0.5358 53.58%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4338 43.38%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.9313 93.13%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9117 91.17%
P-glycoprotein inhibitior - 0.5491 54.91%
P-glycoprotein substrate - 0.8286 82.86%
CYP3A4 substrate + 0.5854 58.54%
CYP2C9 substrate - 0.6236 62.36%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.9477 94.77%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.9517 95.17%
CYP2D6 inhibition - 0.8704 87.04%
CYP1A2 inhibition - 0.7633 76.33%
CYP2C8 inhibition - 0.7431 74.31%
CYP inhibitory promiscuity - 0.6921 69.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion + 0.9397 93.97%
Eye irritation - 0.6953 69.53%
Skin irritation + 0.8211 82.11%
Skin corrosion + 0.7338 73.38%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8083 80.83%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5048 50.48%
skin sensitisation - 0.8569 85.69%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8756 87.56%
Acute Oral Toxicity (c) III 0.5085 50.85%
Estrogen receptor binding + 0.6817 68.17%
Androgen receptor binding + 0.5556 55.56%
Thyroid receptor binding - 0.5315 53.15%
Glucocorticoid receptor binding - 0.5506 55.06%
Aromatase binding - 0.6703 67.03%
PPAR gamma + 0.5478 54.78%
Honey bee toxicity - 0.6809 68.09%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity - 0.6437 64.37%

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
CHEMBL238 Q01959 Dopamine transporter 97.06% 95.88%
CHEMBL240 Q12809 HERG 96.25% 89.76%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 95.06% 94.78%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 94.73% 97.98%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.10% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.96% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.50% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.34% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.15% 97.09%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.57% 95.52%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.50% 88.42%
CHEMBL1968 P07099 Epoxide hydrolase 1 86.31% 98.57%
CHEMBL2581 P07339 Cathepsin D 85.62% 98.95%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.92% 96.25%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.63% 92.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.88% 92.62%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.82% 96.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.53% 82.69%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.38% 98.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.74% 92.94%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.71% 83.14%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.60% 96.11%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 82.19% 95.61%
CHEMBL217 P14416 Dopamine D2 receptor 82.13% 95.62%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.68% 99.29%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.61% 97.64%
CHEMBL274 P51681 C-C chemokine receptor type 5 81.21% 98.77%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.14% 93.99%
CHEMBL2094108 P49354 Protein farnesyltransferase 81.12% 97.92%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.85% 94.23%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.42% 96.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.06% 90.71%

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.
There are no matching plants.

Cross-Links

Top
PubChem 10322316
LOTUS LTS0239337
wikiData Q105148007