5,5-Dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione

Details

• Internal ID: 69243eec-8956-409b-8f29-2bfdf3b14976
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione
• SMILES (Canonical): CC1(CC2=C(C1=O)C3COC4C35CC5(C2)C(=O)O4)C
• SMILES (Isomeric): CC1(CC2=C(C1=O)C3COC4C35CC5(C2)C(=O)O4)C
• InChI: InChI=1S/C15H16O4/c1-13(2)3-7-4-14-6-15(14)8(9(7)10(13)16)5-18-12(15)19-11(14)17/h8,12H,3-6H2,1-2H3
• InChI Key: FOUVOYMRQALSDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 4
• 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	+	0.9893	98.93%
Caco-2	+	0.7508	75.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8018	80.18%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9614	96.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7971	79.71%
P-glycoprotein inhibitior	-	0.8677	86.77%
P-glycoprotein substrate	-	0.8079	80.79%
CYP3A4 substrate	+	0.5611	56.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.7065	70.65%
CYP2C9 inhibition	-	0.6753	67.53%
CYP2C19 inhibition	-	0.7657	76.57%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.7268	72.68%
CYP2C8 inhibition	-	0.8772	87.72%
CYP inhibitory promiscuity	-	0.6633	66.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5333	53.33%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.5362	53.62%
Skin irritation	-	0.6618	66.18%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7119	71.19%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6904	69.04%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6472	64.72%
Acute Oral Toxicity (c)	III	0.3746	37.46%
Estrogen receptor binding	+	0.7464	74.64%
Androgen receptor binding	+	0.6912	69.12%
Thyroid receptor binding	-	0.5134	51.34%
Glucocorticoid receptor binding	-	0.5346	53.46%
Aromatase binding	-	0.6112	61.12%
PPAR gamma	+	0.5421	54.21%
Honey bee toxicity	-	0.7857	78.57%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.45%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.65%	85.14%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.23%	80.96%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.15%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.79%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.64%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.09%	95.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.09%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13988225
• LOTUS: LTS0161993
• wikiData: Q104998967