2-[4-Hydroxy-2-(2-hydroxy-4,4-dimethylcyclopentyl)-2-methylcyclobutylidene]propanal

Details

• Internal ID: f3b96534-62fb-4c36-960f-db4a88600e5f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols
• IUPAC Name: 2-[4-hydroxy-2-(2-hydroxy-4,4-dimethylcyclopentyl)-2-methylcyclobutylidene]propanal
• SMILES (Canonical): CC(=C1C(CC1(C)C2CC(CC2O)(C)C)O)C=O
• SMILES (Isomeric): CC(=C1C(CC1(C)C2CC(CC2O)(C)C)O)C=O
• InChI: InChI=1S/C15H24O3/c1-9(8-16)13-12(18)7-15(13,4)10-5-14(2,3)6-11(10)17/h8,10-12,17-18H,5-7H2,1-4H3
• InChI Key: NAUZEYXSLBTBJP-UHFFFAOYSA-N
• Popularity: 0 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: 1.40
• Atomic LogP (AlogP): 2.07
• 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	+	0.9954	99.54%
Caco-2	+	0.8042	80.42%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8018	80.18%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8945	89.45%
P-glycoprotein inhibitior	-	0.9491	94.91%
P-glycoprotein substrate	-	0.8294	82.94%
CYP3A4 substrate	+	0.5319	53.19%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8424	84.24%
CYP3A4 inhibition	-	0.8812	88.12%
CYP2C9 inhibition	-	0.8015	80.15%
CYP2C19 inhibition	-	0.7543	75.43%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	-	0.8806	88.06%
CYP2C8 inhibition	-	0.9093	90.93%
CYP inhibitory promiscuity	-	0.8516	85.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.5216	52.16%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9568	95.68%
Skin irritation	-	0.5229	52.29%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6742	67.42%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5677	56.77%
skin sensitisation	+	0.4919	49.19%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6228	62.28%
Acute Oral Toxicity (c)	III	0.4925	49.25%
Estrogen receptor binding	-	0.6006	60.06%
Androgen receptor binding	-	0.7014	70.14%
Thyroid receptor binding	+	0.7079	70.79%
Glucocorticoid receptor binding	-	0.5585	55.85%
Aromatase binding	-	0.6663	66.63%
PPAR gamma	-	0.7230	72.30%
Honey bee toxicity	-	0.7749	77.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9853	98.53%

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	93.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.03%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.79%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.24%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.03%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 374125
• LOTUS: LTS0266654
• wikiData: Q105176553