5,8,8-trimethyl-3,4,7,9-tetrahydro-1H-cyclopenta[h]isochromen-7-ol

Details

• Internal ID: 31207661-862f-4dab-ac49-266f369fb920
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 5,8,8-trimethyl-3,4,7,9-tetrahydro-1H-cyclopenta[h]isochromen-7-ol
• InChI: InChI=1S/C15H20O2/c1-9-6-11-12(7-15(2,3)14(11)16)13-8-17-5-4-10(9)13/h6,14,16H,4-5,7-8H2,1-3H3
• InChI Key: UFWZMDZKYPGNPV-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): 29.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.68
• 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	+	0.9912	99.12%
Caco-2	+	0.9139	91.39%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6517	65.17%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9018	90.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7689	76.89%
P-glycoprotein inhibitior	-	0.9367	93.67%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	0.7515	75.15%
CYP2D6 substrate	+	0.4011	40.11%
CYP3A4 inhibition	-	0.7896	78.96%
CYP2C9 inhibition	-	0.7223	72.23%
CYP2C19 inhibition	-	0.6644	66.44%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.6905	69.05%
CYP2C8 inhibition	-	0.7189	71.89%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6059	60.59%
Eye corrosion	-	0.9853	98.53%
Eye irritation	+	0.6237	62.37%
Skin irritation	-	0.8009	80.09%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5613	56.13%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7784	77.84%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6355	63.55%
Acute Oral Toxicity (c)	III	0.6756	67.56%
Estrogen receptor binding	-	0.7077	70.77%
Androgen receptor binding	+	0.5416	54.16%
Thyroid receptor binding	+	0.6325	63.25%
Glucocorticoid receptor binding	-	0.5551	55.51%
Aromatase binding	-	0.9096	90.96%
PPAR gamma	+	0.5446	54.46%
Honey bee toxicity	-	0.8704	87.04%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9139	91.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.31%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.33%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.02%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.69%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.48%	90.24%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.45%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.43%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.29%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.94%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.85%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21589573
• LOTUS: LTS0164283
• wikiData: Q105272192