2,2,6-Trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one

Details

• Internal ID: 91ca1ddd-370f-431d-b524-2c0028792c16
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
• SMILES (Canonical): CC1=CC2CC34C(O3)(CC(=O)O4)C(C2CC1)(C)C
• SMILES (Isomeric): CC1=CC2CC34C(O3)(CC(=O)O4)C(C2CC1)(C)C
• InChI: InChI=1S/C15H20O3/c1-9-4-5-11-10(6-9)7-15-14(18-15,13(11,2)3)8-12(16)17-15/h6,10-11H,4-5,7-8H2,1-3H3
• InChI Key: CGBNIHVFQQVBKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• 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	+	0.9917	99.17%
Caco-2	+	0.8156	81.56%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6825	68.25%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9754	97.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7447	74.47%
P-glycoprotein inhibitior	-	0.9033	90.33%
P-glycoprotein substrate	-	0.8713	87.13%
CYP3A4 substrate	+	0.6158	61.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.8966	89.66%
CYP2C9 inhibition	-	0.8196	81.96%
CYP2C19 inhibition	-	0.7171	71.71%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.5220	52.20%
CYP2C8 inhibition	-	0.7750	77.50%
CYP inhibitory promiscuity	-	0.8912	89.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5723	57.23%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.7108	71.08%
Skin irritation	-	0.6205	62.05%
Skin corrosion	-	0.9113	91.13%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5488	54.88%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6508	65.08%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5194	51.94%
Acute Oral Toxicity (c)	III	0.4944	49.44%
Estrogen receptor binding	+	0.6988	69.88%
Androgen receptor binding	+	0.6457	64.57%
Thyroid receptor binding	-	0.5616	56.16%
Glucocorticoid receptor binding	+	0.6163	61.63%
Aromatase binding	-	0.5551	55.51%
PPAR gamma	+	0.7084	70.84%
Honey bee toxicity	-	0.8819	88.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9760	97.60%

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	92.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.63%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL1871	P10275	Androgen Receptor	88.43%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.47%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.64%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.39%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.72%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.63%	97.79%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.42%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051598
• LOTUS: LTS0240406
• wikiData: Q104957434