10-Hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-one

Details

• Internal ID: 6c21cbd3-07cd-4fc8-b81d-6881820609d1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 10-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-one
• SMILES (Canonical): CC1=C(C=C2C3=C1C(=O)OCC3(CC2(C)C)C)O
• SMILES (Isomeric): CC1=C(C=C2C3=C1C(=O)OCC3(CC2(C)C)C)O
• InChI: InChI=1S/C15H18O3/c1-8-10(16)5-9-12-11(8)13(17)18-7-15(12,4)6-14(9,2)3/h5,16H,6-7H2,1-4H3
• InChI Key: OGKCRIOQDYPIOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 3
• 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	+	0.9908	99.08%
Caco-2	+	0.8346	83.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7807	78.07%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8888	88.88%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7732	77.32%
P-glycoprotein inhibitior	-	0.9352	93.52%
P-glycoprotein substrate	-	0.8805	88.05%
CYP3A4 substrate	+	0.5058	50.58%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.8169	81.69%
CYP2C9 inhibition	+	0.7636	76.36%
CYP2C19 inhibition	+	0.5379	53.79%
CYP2D6 inhibition	-	0.8575	85.75%
CYP1A2 inhibition	+	0.8903	89.03%
CYP2C8 inhibition	-	0.8348	83.48%
CYP inhibitory promiscuity	-	0.7424	74.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5618	56.18%
Eye corrosion	-	0.9849	98.49%
Eye irritation	+	0.8958	89.58%
Skin irritation	-	0.7089	70.89%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7551	75.51%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6065	60.65%
skin sensitisation	-	0.7306	73.06%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5314	53.14%
Acute Oral Toxicity (c)	III	0.5537	55.37%
Estrogen receptor binding	+	0.6173	61.73%
Androgen receptor binding	+	0.7319	73.19%
Thyroid receptor binding	-	0.5952	59.52%
Glucocorticoid receptor binding	-	0.7047	70.47%
Aromatase binding	-	0.7366	73.66%
PPAR gamma	-	0.6583	65.83%
Honey bee toxicity	-	0.9454	94.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9706	97.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	89.83%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.76%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.14%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	87.72%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.49%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.42%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.36%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.57%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.49%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.99%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017386
• LOTUS: LTS0104279
• wikiData: Q104193344