(1S,8R)-4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene

Details

• Internal ID: 504a9c04-b83b-4c11-b959-d59aa666461f
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1S,8R)-4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene
• InChI: InChI=1S/C15H20O2/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)17-16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3/t12-,15+/m0/s1
• InChI Key: ALXPNLYWXCZUCG-SWLSCSKDSA-N
• Popularity: 2 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): 18.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7917	79.17%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.3724	37.24%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8966	89.66%
P-glycoprotein inhibitior	-	0.9563	95.63%
P-glycoprotein substrate	-	0.8491	84.91%
CYP3A4 substrate	+	0.5294	52.94%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.4002	40.02%
CYP3A4 inhibition	-	0.9194	91.94%
CYP2C9 inhibition	-	0.8010	80.10%
CYP2C19 inhibition	-	0.6123	61.23%
CYP2D6 inhibition	-	0.8711	87.11%
CYP1A2 inhibition	-	0.5078	50.78%
CYP2C8 inhibition	-	0.7215	72.15%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6811	68.11%
Carcinogenicity (trinary)	Non-required	0.5592	55.92%
Eye corrosion	-	0.9436	94.36%
Eye irritation	-	0.5847	58.47%
Skin irritation	-	0.6477	64.77%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4613	46.13%
Micronuclear	-	0.9241	92.41%
Hepatotoxicity	+	0.5221	52.21%
skin sensitisation	-	0.5408	54.08%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5259	52.59%
Acute Oral Toxicity (c)	III	0.4598	45.98%
Estrogen receptor binding	-	0.6371	63.71%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5478	54.78%
Glucocorticoid receptor binding	-	0.7852	78.52%
Aromatase binding	-	0.7186	71.86%
PPAR gamma	-	0.6854	68.54%
Honey bee toxicity	-	0.9478	94.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.8418	84.18%

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	93.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL4581	P52732	Kinesin-like protein 1	90.87%	93.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.36%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.74%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.25%	92.94%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.71%	94.80%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.50%	85.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.05%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%

Plants that contains it

• Cyperus rotundus

Cross-Links

• PubChem: 162851283
• LOTUS: LTS0015895
• wikiData: Q104914424