6-(5-But-2-en-2-yl-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl)-3-methylhexa-3,5-dien-2-one

Details

• Internal ID: 1447a926-695f-44a6-8846-3b523c67786e
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 6-(5-but-2-en-2-yl-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl)-3-methylhexa-3,5-dien-2-one
• SMILES (Canonical): CC=C(C)C1C(C2CC3C(O3)(CC2C4C1(O4)C)C)C=CC=C(C)C(=O)C
• SMILES (Isomeric): CC=C(C)C1C(C2CC3C(O3)(CC2C4C1(O4)C)C)C=CC=C(C)C(=O)C
• InChI: InChI=1S/C23H32O3/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19-22(5,25-19)12-18(17)21-23(20,6)26-21/h7-10,16-21H,11-12H2,1-6H3
• InChI Key: NGQCCEAFBSISCH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₃
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.23514488 g/mol
• Topological Polar Surface Area (TPSA): 42.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.63
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6450	64.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5328	53.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8628	86.28%
P-glycoprotein inhibitior	-	0.4490	44.90%
P-glycoprotein substrate	-	0.5831	58.31%
CYP3A4 substrate	+	0.6435	64.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.6645	66.45%
CYP2C9 inhibition	-	0.6964	69.64%
CYP2C19 inhibition	-	0.6507	65.07%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	-	0.5426	54.26%
CYP2C8 inhibition	-	0.6828	68.28%
CYP inhibitory promiscuity	-	0.6572	65.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7613	76.13%
Carcinogenicity (trinary)	Non-required	0.6150	61.50%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9687	96.87%
Skin irritation	-	0.5855	58.55%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7028	70.28%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5442	54.42%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6456	64.56%
Acute Oral Toxicity (c)	III	0.5981	59.81%
Estrogen receptor binding	+	0.7939	79.39%
Androgen receptor binding	+	0.6132	61.32%
Thyroid receptor binding	+	0.7160	71.60%
Glucocorticoid receptor binding	+	0.5768	57.68%
Aromatase binding	+	0.5810	58.10%
PPAR gamma	-	0.4866	48.66%
Honey bee toxicity	-	0.4751	47.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9902	99.02%

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	95.04%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	94.91%	89.63%
CHEMBL2039	P27338	Monoamine oxidase B	93.43%	92.51%
CHEMBL340	P08684	Cytochrome P450 3A4	91.10%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.00%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.37%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85335055
• LOTUS: LTS0002358
• wikiData: Q104172491