(4S,4aR,6R,7S,7aR)-2,4,7-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-4a,6-diol

Details

• Internal ID: 517dc416-bfdf-4995-8baa-a5dcbb819fce
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (4S,4aR,6R,7S,7aR)-2,4,7-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-4a,6-diol
• InChI: InChI=1S/C11H21NO2/c1-7-5-12(3)6-9-8(2)10(13)4-11(7,9)14/h7-10,13-14H,4-6H2,1-3H3/t7-,8-,9-,10+,11+/m0/s1
• InChI Key: PTJTVVNZVPUVNP-LADJIXMOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO₂
• Molecular Weight: 199.29 g/mol
• Exact Mass: 199.157228913 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8517	85.17%
Caco-2	+	0.7893	78.93%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7839	78.39%
OATP2B1 inhibitior	-	0.8443	84.43%
OATP1B1 inhibitior	+	0.9686	96.86%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9744	97.44%
P-glycoprotein inhibitior	-	0.9510	95.10%
P-glycoprotein substrate	-	0.7478	74.78%
CYP3A4 substrate	+	0.5218	52.18%
CYP2C9 substrate	-	0.8278	82.78%
CYP2D6 substrate	+	0.5484	54.84%
CYP3A4 inhibition	-	0.9801	98.01%
CYP2C9 inhibition	-	0.8594	85.94%
CYP2C19 inhibition	-	0.8603	86.03%
CYP2D6 inhibition	-	0.8715	87.15%
CYP1A2 inhibition	-	0.8271	82.71%
CYP2C8 inhibition	-	0.9861	98.61%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5584	55.84%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.6091	60.91%
Skin irritation	-	0.7068	70.68%
Skin corrosion	-	0.8316	83.16%
Ames mutagenesis	-	0.7478	74.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5142	51.42%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.8237	82.37%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7914	79.14%
Acute Oral Toxicity (c)	III	0.5701	57.01%
Estrogen receptor binding	-	0.6967	69.67%
Androgen receptor binding	-	0.6537	65.37%
Thyroid receptor binding	-	0.6099	60.99%
Glucocorticoid receptor binding	-	0.7998	79.98%
Aromatase binding	-	0.8349	83.49%
PPAR gamma	-	0.7254	72.54%
Honey bee toxicity	-	0.8906	89.06%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.8622	86.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.59%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.30%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.51%	91.03%
CHEMBL2996	Q05655	Protein kinase C delta	81.61%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.14%	82.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.33%	94.78%

Plants that contains it

• Incarvillea sinensis

Cross-Links

• PubChem: 10536002
• LOTUS: LTS0271523
• wikiData: Q105214684