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

Details

• Internal ID: d527a7d8-bbbd-4e9b-9562-fee3fed7f825
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols
• IUPAC Name: 3-hydroxy-2-[2-(2-hydroxy-4,4-dimethylcyclopentyl)-2-methylcyclobutylidene]propanal
• SMILES (Canonical): CC1(CC(C(C1)O)C2(CCC2=C(CO)C=O)C)C
• SMILES (Isomeric): CC1(CC(C(C1)O)C2(CCC2=C(CO)C=O)C)C
• InChI: InChI=1S/C15H24O3/c1-14(2)6-12(13(18)7-14)15(3)5-4-11(15)10(8-16)9-17/h8,12-13,17-18H,4-7,9H2,1-3H3
• InChI Key: YOBLKLGXLHVHMI-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: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.9177	91.77%
Blood Brain Barrier	+	0.7635	76.35%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8055	80.55%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5074	50.74%
BSEP inhibitior	-	0.8525	85.25%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.8333	83.33%
CYP3A4 substrate	+	0.6023	60.23%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.8405	84.05%
CYP2C9 inhibition	-	0.7695	76.95%
CYP2C19 inhibition	-	0.8534	85.34%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.8118	81.18%
CYP2C8 inhibition	-	0.8920	89.20%
CYP inhibitory promiscuity	-	0.8732	87.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.5660	56.60%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8518	85.18%
Skin irritation	-	0.6314	63.14%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4170	41.70%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6949	69.49%
skin sensitisation	-	0.7263	72.63%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6271	62.71%
Acute Oral Toxicity (c)	III	0.5063	50.63%
Estrogen receptor binding	-	0.6040	60.40%
Androgen receptor binding	-	0.6285	62.85%
Thyroid receptor binding	+	0.7188	71.88%
Glucocorticoid receptor binding	+	0.6409	64.09%
Aromatase binding	-	0.6938	69.38%
PPAR gamma	-	0.7283	72.83%
Honey bee toxicity	-	0.8732	87.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9456	94.56%

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	97.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.55%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.01%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.44%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.15%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.00%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85353332
• LOTUS: LTS0000184
• wikiData: Q104201899