(+)-Isokuraramine

Details

• Internal ID: 40da9d4f-2a26-42ee-a979-19a72a512d4e
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones
• IUPAC Name: 6-[(3R,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one
• SMILES (Canonical): CN1CC(CC(C1)C2=CC=CC(=O)N2)CO
• SMILES (Isomeric): CN1C[C@@H](C[C@H](C1)C2=CC=CC(=O)N2)CO
• InChI: InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10-/m1/s1
• InChI Key: CUHBAHMWNDOHGZ-NXEZZACHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O₂
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.136827821 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	+	0.7893	78.93%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8187	81.87%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9602	96.02%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.6633	66.33%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8198	81.98%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.6604	66.04%
CYP3A4 substrate	+	0.5135	51.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7313	73.13%
CYP3A4 inhibition	-	0.7323	73.23%
CYP2C9 inhibition	-	0.8715	87.15%
CYP2C19 inhibition	-	0.9078	90.78%
CYP2D6 inhibition	-	0.7306	73.06%
CYP1A2 inhibition	-	0.8112	81.12%
CYP2C8 inhibition	-	0.9728	97.28%
CYP inhibitory promiscuity	-	0.9000	90.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9224	92.24%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6479	64.79%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6918	69.18%
skin sensitisation	-	0.8468	84.68%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7277	72.77%
Acute Oral Toxicity (c)	III	0.6713	67.13%
Estrogen receptor binding	-	0.8524	85.24%
Androgen receptor binding	-	0.8177	81.77%
Thyroid receptor binding	-	0.6957	69.57%
Glucocorticoid receptor binding	-	0.8000	80.00%
Aromatase binding	-	0.7654	76.54%
PPAR gamma	+	0.5315	53.15%
Honey bee toxicity	-	0.9732	97.32%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8044	80.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.38%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.32%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.17%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.69%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.66%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.13%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.45%	82.69%

Plants that contains it

• Asimina parviflora
• Atraphaxis spinosa
• Baccharis neglecta
• Centaurea cuneifolia subsp. cuneifolia
• Chondrodendron tomentosum
• Clerodendrum bungei
• Diospyros ebenum
• Embelia parviflora
• Embelia schimperi
• Ephedra sinica
• Epilobium hirsutum
• Erysimum leptophyllum
• Erythrina melanacantha
• Esenbeckia leiocarpa
• Euphorbia jolkinii
• Faramea multiflora
• Gymnocalycium schickendantzii
• Haplophyllum obtusifolium
• Helichrysum tenuifolium
• Hypericum styphelioides
• Linnaea chinensis
• Lythrum salicaria
• Monsonia senegalensis
• Myrica rubra
• Onopordum acanthium
• Pancratium sickenbergeri
• Pinalia anomala
• Piper regnellii
• Plathymenia reticulata
• Pteridium esculentum
• Simarouba glauca
• Sophora flavescens
• Stenocereus laevigatus
• Syzygium polycephaloides
• Varronia leucocephala
• Vellozia nanuzae
• Vernonanthura fagifolia

Cross-Links

• PubChem: 101665417
• NPASS: NPC202236
• LOTUS: LTS0255702
• wikiData: Q104970248