2-[(1S,2S,3aR,7aS)-2-hydroxy-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetaldehyde

Details

• Internal ID: 3c88accd-d37f-4fd7-9fe7-dc11aeec85fd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-[(1S,2S,3aR,7aS)-2-hydroxy-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetaldehyde
• InChI: InChI=1S/C15H22O3/c1-9-11(5-6-16)13(18)8-15(4)10(2)12(17)7-14(9,15)3/h6,10,12,17H,5,7-8H2,1-4H3/t10-,12+,14+,15+/m1/s1
• InChI Key: SPHFJKOQDLYWQT-WCUVEOEZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7368	73.68%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6909	69.09%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9717	97.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8197	81.97%
P-glycoprotein inhibitior	-	0.9039	90.39%
P-glycoprotein substrate	-	0.7847	78.47%
CYP3A4 substrate	+	0.5517	55.17%
CYP2C9 substrate	-	0.7636	76.36%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.6225	62.25%
CYP2C9 inhibition	-	0.9076	90.76%
CYP2C19 inhibition	-	0.9181	91.81%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.9384	93.84%
CYP2C8 inhibition	-	0.9608	96.08%
CYP inhibitory promiscuity	-	0.8657	86.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8930	89.30%
Carcinogenicity (trinary)	Non-required	0.5655	56.55%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8131	81.31%
Skin irritation	+	0.6794	67.94%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6289	62.89%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5264	52.64%
skin sensitisation	+	0.4940	49.40%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6550	65.50%
Acute Oral Toxicity (c)	III	0.5152	51.52%
Estrogen receptor binding	-	0.7059	70.59%
Androgen receptor binding	-	0.5435	54.35%
Thyroid receptor binding	-	0.6961	69.61%
Glucocorticoid receptor binding	-	0.7666	76.66%
Aromatase binding	-	0.7380	73.80%
PPAR gamma	-	0.7071	70.71%
Honey bee toxicity	-	0.9081	90.81%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9888	98.88%

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	95.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.73%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	92.71%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.09%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	82.51%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%

Plants that contains it

• Porella cordaeana

Cross-Links

• PubChem: 162879467
• LOTUS: LTS0100261
• wikiData: Q105257411