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HalicyclamineB

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 6e67586d-c446-40cf-b727-cc97566caca9
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (6Z,11S,19Z)-1,14-diazatetracyclo[21.3.1.110,14.011,25]octacosa-6,19,24-triene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42N2/c1-3-7-11-16-27-18-15-26-24(21-27)14-10-6-2-4-8-12-17-28-20-23(13-9-5-1)19-25(26)22-28/h1-2,5-6,19,23-24,26H,3-4,7-18,20-22H2/b5-1-,6-2-/t23?,24?,26-/m0/s1
InChI Key UOAQLFVPXKOHCQ-BQQLDEIOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42N2
Molecular Weight 382.60 g/mol
Exact Mass 382.334799348 g/mol
Topological Polar Surface Area (TPSA) 6.50 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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185559-26-6
HalicyclamineB

2D Structure

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2D Structure of HalicyclamineB

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 + 0.6703 67.03%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.4427 44.27%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9262 92.62%
OATP1B3 inhibitior + 0.9503 95.03%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.8407 84.07%
P-glycoprotein inhibitior - 0.6011 60.11%
P-glycoprotein substrate - 0.6568 65.68%
CYP3A4 substrate + 0.5203 52.03%
CYP2C9 substrate - 0.8235 82.35%
CYP2D6 substrate + 0.5352 53.52%
CYP3A4 inhibition - 0.8925 89.25%
CYP2C9 inhibition - 0.8836 88.36%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.7870 78.70%
CYP1A2 inhibition - 0.7842 78.42%
CYP2C8 inhibition - 0.7718 77.18%
CYP inhibitory promiscuity + 0.5444 54.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6642 66.42%
Eye corrosion + 0.4853 48.53%
Eye irritation - 0.8993 89.93%
Skin irritation + 0.6021 60.21%
Skin corrosion - 0.5627 56.27%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8874 88.74%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7958 79.58%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7750 77.50%
Acute Oral Toxicity (c) III 0.5744 57.44%
Estrogen receptor binding - 0.6806 68.06%
Androgen receptor binding - 0.5731 57.31%
Thyroid receptor binding - 0.5554 55.54%
Glucocorticoid receptor binding - 0.6439 64.39%
Aromatase binding - 0.6450 64.50%
PPAR gamma - 0.6842 68.42%
Honey bee toxicity - 0.8467 84.67%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity - 0.4447 44.47%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4208 P20618 Proteasome component C5 480 nM
 IC50
 via Super-PRED
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 420 nM
 IC50
 via Super-PRED
CHEMBL5620 P28062 Proteasome subunit beta type-8 630 nM
 IC50
 via Super-PRED
CHEMBL1944495 P28065 Proteasome subunit beta type-9 440 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.52% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.90% 94.78%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 85.78% 97.98%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.24% 96.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.38% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.29% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.01% 97.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.84% 92.94%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.43% 91.76%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.79% 91.43%
CHEMBL2581 P07339 Cathepsin D 80.71% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.50% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145711099
LOTUS LTS0025454
wikiData Q105276243