(2E)-2-[(2S)-2-[(1S,2R,4S)-2-hydroxy-4-(hydroxymethyl)-4-methylcyclopentyl]-2-methylcyclobutylidene]propanal

Details

• Internal ID: e82506b9-7973-4294-a57e-1eb3fa5e57b8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols
• IUPAC Name: (2E)-2-[(2S)-2-[(1S,2R,4S)-2-hydroxy-4-(hydroxymethyl)-4-methylcyclopentyl]-2-methylcyclobutylidene]propanal
• InChI: InChI=1S/C15H24O3/c1-10(8-16)11-4-5-15(11,3)12-6-14(2,9-17)7-13(12)18/h8,12-13,17-18H,4-7,9H2,1-3H3/b11-10+/t12-,13-,14+,15-/m1/s1
• InChI Key: AXEKOLRQAGIULX-JPPPHGFVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.8900	89.00%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7988	79.88%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9083	90.83%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5278	52.78%
BSEP inhibitior	-	0.8058	80.58%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.7728	77.28%
CYP3A4 substrate	+	0.6045	60.45%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.7197	71.97%
CYP2C9 inhibition	-	0.8158	81.58%
CYP2C19 inhibition	-	0.8852	88.52%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.8244	82.44%
CYP2C8 inhibition	-	0.8528	85.28%
CYP inhibitory promiscuity	-	0.8750	87.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6040	60.40%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.6355	63.55%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3916	39.16%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6449	64.49%
skin sensitisation	-	0.7444	74.44%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6330	63.30%
Acute Oral Toxicity (c)	III	0.6736	67.36%
Estrogen receptor binding	+	0.6139	61.39%
Androgen receptor binding	-	0.6223	62.23%
Thyroid receptor binding	+	0.6878	68.78%
Glucocorticoid receptor binding	+	0.5604	56.04%
Aromatase binding	-	0.6631	66.31%
PPAR gamma	+	0.5179	51.79%
Honey bee toxicity	-	0.8608	86.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9341	93.41%

Targets

Proven Targets:

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	97.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.66%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.25%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.44%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49798952
• LOTUS: LTS0043055
• wikiData: Q104920491