Dipiperamide A

Details

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Internal ID 7e6f4f1d-6559-48d2-826e-aa5ba692f3ba
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name (E)-3-[2,4-bis(1,3-benzodioxol-5-yl)-3-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
SMILES (Canonical) C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7
SMILES (Isomeric) C1CCN(CC1)C(=O)/C=C/C2C(C(C2C3=CC4=C(OCO4)C=C3)/C=C/C(=O)N5CCCCC5)C6=CC7=C(OCO7)C=C6
InChI InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2/b13-9+,14-10+
InChI Key WXSSVJXPONXCFP-UTLPMFLDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38N2O6
Molecular Weight 570.70 g/mol
Exact Mass 570.27298694 g/mol
Topological Polar Surface Area (TPSA) 77.50 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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SCHEMBL4446513
SCHEMBL23727630
(2E)-3-[2,4-bis(2H-1,3-benzodioxol-5-yl)-3-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

2D Structure

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2D Structure of Dipiperamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9685 96.85%
Caco-2 - 0.7764 77.64%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8098 80.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9429 94.29%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9589 95.89%
P-glycoprotein inhibitior + 0.9053 90.53%
P-glycoprotein substrate - 0.8873 88.73%
CYP3A4 substrate - 0.5525 55.25%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition + 0.9380 93.80%
CYP2C9 inhibition - 0.7333 73.33%
CYP2C19 inhibition - 0.6084 60.84%
CYP2D6 inhibition - 0.7195 71.95%
CYP1A2 inhibition - 0.5912 59.12%
CYP2C8 inhibition - 0.8932 89.32%
CYP inhibitory promiscuity + 0.6785 67.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5838 58.38%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8656 86.56%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8247 82.47%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6352 63.52%
Acute Oral Toxicity (c) III 0.7087 70.87%
Estrogen receptor binding + 0.7706 77.06%
Androgen receptor binding + 0.7716 77.16%
Thyroid receptor binding + 0.5546 55.46%
Glucocorticoid receptor binding + 0.6450 64.50%
Aromatase binding + 0.6106 61.06%
PPAR gamma + 0.6628 66.28%
Honey bee toxicity - 0.9263 92.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6552 65.52%
Fish aquatic toxicity + 0.9760 97.60%

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
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.46% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.24% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.62% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.50% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.47% 96.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 91.09% 90.24%
CHEMBL2581 P07339 Cathepsin D 89.29% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.13% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.20% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.31% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.67% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.58% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.82% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.34% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.57% 85.14%

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 10348020
LOTUS LTS0086636
wikiData Q105314903