(1S,4R,13S)-1,5,5,9-tetramethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene

Details

• Internal ID: 7df0f5f1-917e-4976-9268-60704c041e11
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (1S,4R,13S)-1,5,5,9-tetramethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
• InChI: InChI=1S/C17H22O2/c1-10-7-13-15-11-9-17(4,19-14(15)8-10)6-5-12(11)16(2,3)18-13/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12+,17-/m0/s1
• InChI Key: IQULCXQCXFWUQH-JKDFXYPNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.20
• 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	+	0.9954	99.54%
Caco-2	+	0.9290	92.90%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5521	55.21%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7939	79.39%
P-glycoprotein inhibitior	-	0.9313	93.13%
P-glycoprotein substrate	-	0.9239	92.39%
CYP3A4 substrate	+	0.5942	59.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4528	45.28%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	-	0.8233	82.33%
CYP2C19 inhibition	-	0.6410	64.10%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	+	0.5135	51.35%
CYP2C8 inhibition	+	0.5135	51.35%
CYP inhibitory promiscuity	-	0.8410	84.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6902	69.02%
Eye corrosion	-	0.9632	96.32%
Eye irritation	-	0.7124	71.24%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4167	41.67%
Micronuclear	-	0.9041	90.41%
Hepatotoxicity	-	0.6570	65.70%
skin sensitisation	-	0.7092	70.92%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6597	65.97%
Acute Oral Toxicity (c)	III	0.7262	72.62%
Estrogen receptor binding	-	0.5413	54.13%
Androgen receptor binding	+	0.7218	72.18%
Thyroid receptor binding	+	0.5683	56.83%
Glucocorticoid receptor binding	-	0.5337	53.37%
Aromatase binding	-	0.6871	68.71%
PPAR gamma	+	0.5258	52.58%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9344	93.44%

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	93.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.40%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.97%	92.94%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.72%	94.80%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.71%	93.40%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.96%	85.30%
CHEMBL4208	P20618	Proteasome component C5	84.38%	90.00%
CHEMBL1871	P10275	Androgen Receptor	84.03%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.06%	96.61%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.15%	86.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.17%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.88%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.69%	89.00%

Plants that contains it

• Rhododendron anthopogon

Cross-Links

• PubChem: 21668224
• LOTUS: LTS0031436
• wikiData: Q105118608