7-Hydroxy-2,2,7-trimethyl-5-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one

Details

• Internal ID: 35a24b35-8fa6-4640-9f23-5766a24c8181
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > O-quinomethanes
• IUPAC Name: 7-hydroxy-2,2,7-trimethyl-5-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
• SMILES (Canonical): CC1(CC2=C(C1)C(C3(CC3)C(=C)C2=O)(C)O)C
• SMILES (Isomeric): CC1(CC2=C(C1)C(C3(CC3)C(=C)C2=O)(C)O)C
• InChI: InChI=1S/C15H20O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4,17)15(9)5-6-15/h17H,1,5-8H2,2-4H3
• InChI Key: VHHHVRVVSIKHKN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8931	89.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6789	67.89%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.8523	85.23%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8884	88.84%
P-glycoprotein inhibitior	-	0.9114	91.14%
P-glycoprotein substrate	-	0.9556	95.56%
CYP3A4 substrate	+	0.5203	52.03%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.7664	76.64%
CYP2C9 inhibition	-	0.6853	68.53%
CYP2C19 inhibition	-	0.6159	61.59%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.6346	63.46%
CYP2C8 inhibition	-	0.9718	97.18%
CYP inhibitory promiscuity	-	0.7501	75.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5519	55.19%
Eye corrosion	-	0.9804	98.04%
Eye irritation	+	0.7724	77.24%
Skin irritation	+	0.5873	58.73%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6356	63.56%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5201	52.01%
skin sensitisation	+	0.5958	59.58%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.8038	80.38%
Acute Oral Toxicity (c)	III	0.6720	67.20%
Estrogen receptor binding	-	0.8017	80.17%
Androgen receptor binding	+	0.5481	54.81%
Thyroid receptor binding	-	0.6584	65.84%
Glucocorticoid receptor binding	-	0.7043	70.43%
Aromatase binding	-	0.6970	69.70%
PPAR gamma	-	0.6766	67.66%
Honey bee toxicity	-	0.8897	88.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.25%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.73%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.53%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.34%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.87%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.80%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71317614
• LOTUS: LTS0257242
• wikiData: Q105286432