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[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

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 b1f2ea40-54af-42e5-997c-718a2aba778d
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name [(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
SMILES (Canonical) C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7
SMILES (Isomeric) C1CCN(CC1)C(=O)[C@@H]2C=C[C@@H]([C@H]([C@@H]2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7
InChI InChI=1S/C34H40N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h8-9,11-14,19-20,25-27,32H,1-7,10,15-18,21-22H2/t25-,26-,27-,32-/m1/s1
InChI Key RUHWSOMSOZCJEE-YDCVZUCISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40N2O6
Molecular Weight 572.70 g/mol
Exact Mass 572.28863700 g/mol
Topological Polar Surface Area (TPSA) 77.50 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.30
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9646 96.46%
Caco-2 - 0.7508 75.08%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8487 84.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9081 90.81%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9912 99.12%
P-glycoprotein inhibitior + 0.9302 93.02%
P-glycoprotein substrate - 0.7340 73.40%
CYP3A4 substrate + 0.5683 56.83%
CYP2C9 substrate + 0.6157 61.57%
CYP2D6 substrate - 0.8039 80.39%
CYP3A4 inhibition + 0.9037 90.37%
CYP2C9 inhibition - 0.6959 69.59%
CYP2C19 inhibition - 0.5271 52.71%
CYP2D6 inhibition - 0.6999 69.99%
CYP1A2 inhibition - 0.5842 58.42%
CYP2C8 inhibition + 0.4545 45.45%
CYP inhibitory promiscuity + 0.7722 77.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5970 59.70%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.7738 77.38%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8896 88.96%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8813 88.13%
Acute Oral Toxicity (c) III 0.7270 72.70%
Estrogen receptor binding + 0.6946 69.46%
Androgen receptor binding + 0.8163 81.63%
Thyroid receptor binding - 0.5495 54.95%
Glucocorticoid receptor binding + 0.5561 55.61%
Aromatase binding - 0.5632 56.32%
PPAR gamma - 0.5561 55.61%
Honey bee toxicity - 0.8723 87.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9749 97.49%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.59% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.90% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.32% 96.77%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.11% 83.57%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 89.67% 96.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.20% 96.25%
CHEMBL230 P35354 Cyclooxygenase-2 87.60% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.96% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.73% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.21% 95.89%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 85.21% 92.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.54% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.51% 97.25%
CHEMBL3691 Q13822 Autotaxin 83.67% 96.39%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 83.24% 87.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.48% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.99% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.77% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.35% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.29% 93.40%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.01% 98.46%

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.
Piper nigrum

Cross-Links

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PubChem 11330591
LOTUS LTS0257375
wikiData Q105245627