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Prosopinine

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 6bda3c6b-69cb-472c-b7b5-7b31ae5df901
Taxonomy Alkaloids and derivatives
IUPAC Name (2R,3R,6R)-6-(8-hydroxydecyl)-2-(hydroxymethyl)piperidin-3-ol
SMILES (Canonical) CCC(CCCCCCCC1CCC(C(N1)CO)O)O
SMILES (Isomeric) CCC(CCCCCCC[C@@H]1CC[C@H]([C@H](N1)CO)O)O
InChI InChI=1S/C16H33NO3/c1-2-14(19)9-7-5-3-4-6-8-13-10-11-16(20)15(12-18)17-13/h13-20H,2-12H2,1H3/t13-,14?,15-,16-/m1/s1
InChI Key SEUBYHFHBZVRCC-QGAIPKOMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C16H33NO3
Molecular Weight 287.44 g/mol
Exact Mass 287.24604391 g/mol
Topological Polar Surface Area (TPSA) 72.70 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol
CHEBI:73903
LMSP01080049
Q27144229
(2R,3R,6R)-6-(8-hydroxydecyl)-2-(hydroxymethyl)piperidin-3-ol

2D Structure

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2D Structure of Prosopinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9316 93.16%
Caco-2 - 0.6604 66.04%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5770 57.70%
OATP2B1 inhibitior - 0.8505 85.05%
OATP1B1 inhibitior + 0.9493 94.93%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7340 73.40%
P-glycoprotein inhibitior - 0.9246 92.46%
P-glycoprotein substrate + 0.5953 59.53%
CYP3A4 substrate + 0.5146 51.46%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.9389 93.89%
CYP2C9 inhibition - 0.9315 93.15%
CYP2C19 inhibition - 0.9187 91.87%
CYP2D6 inhibition - 0.7553 75.53%
CYP1A2 inhibition - 0.8564 85.64%
CYP2C8 inhibition - 0.8423 84.23%
CYP inhibitory promiscuity - 0.9640 96.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7305 73.05%
Eye corrosion - 0.9480 94.80%
Eye irritation - 0.8104 81.04%
Skin irritation - 0.7082 70.82%
Skin corrosion - 0.8771 87.71%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6497 64.97%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5160 51.60%
skin sensitisation - 0.8393 83.93%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6636 66.36%
Acute Oral Toxicity (c) III 0.7395 73.95%
Estrogen receptor binding + 0.5719 57.19%
Androgen receptor binding - 0.7077 70.77%
Thyroid receptor binding + 0.5650 56.50%
Glucocorticoid receptor binding + 0.5828 58.28%
Aromatase binding - 0.5934 59.34%
PPAR gamma - 0.5496 54.96%
Honey bee toxicity - 0.9344 93.44%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.7256 72.56%
Fish aquatic toxicity - 0.9303 93.03%

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 98.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.10% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.83% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.67% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.77% 92.86%
CHEMBL220 P22303 Acetylcholinesterase 91.28% 94.45%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 89.85% 94.55%
CHEMBL2996 Q05655 Protein kinase C delta 89.72% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.92% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.22% 97.23%
CHEMBL226 P30542 Adenosine A1 receptor 86.48% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.26% 95.50%
CHEMBL4072 P07858 Cathepsin B 86.21% 93.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.18% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.86% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.81% 92.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.76% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.45% 90.08%
CHEMBL4581 P52732 Kinesin-like protein 1 83.80% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.13% 94.45%
CHEMBL206 P03372 Estrogen receptor alpha 82.41% 97.64%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.25% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.96% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 81.61% 98.10%
CHEMBL1937 Q92769 Histone deacetylase 2 80.98% 94.75%
CHEMBL3045 P05771 Protein kinase C beta 80.80% 97.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.76% 98.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.73% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.16% 96.47%

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.
Anonychium africanum

Cross-Links

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PubChem 42608371
LOTUS LTS0272810
wikiData Q27144229