(2E)-2-[(1S,2S,3R,6R,8S,10S)-1,2,3,10-tetramethyl-9-oxo-7-oxatricyclo[4.4.0.02,8]decan-4-ylidene]acetaldehyde

Details

• Internal ID: ffa92643-66d1-4ab0-b00c-4d060873d4b0
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (2E)-2-[(1S,2S,3R,6R,8S,10S)-1,2,3,10-tetramethyl-9-oxo-7-oxatricyclo[4.4.0.02,8]decan-4-ylidene]acetaldehyde
• SMILES (Canonical): CC1C(=CC=O)CC2C3(C1(C(O2)C(=O)C3C)C)C
• SMILES (Isomeric): C[C@@H]1/C(=C/C=O)/C[C@@H]2[C@@]3([C@]1([C@H](O2)C(=O)[C@H]3C)C)C
• InChI: InChI=1S/C15H20O3/c1-8-10(5-6-16)7-11-14(3)9(2)12(17)13(18-11)15(8,14)4/h5-6,8-9,11,13H,7H2,1-4H3/b10-5+/t8-,9-,11-,13-,14-,15-/m1/s1
• InChI Key: TVBJKONGMMNVLM-FILAGMQUSA-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): 43.40 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.6184	61.84%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6439	64.39%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9738	97.38%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9208	92.08%
P-glycoprotein inhibitior	-	0.8465	84.65%
P-glycoprotein substrate	-	0.8517	85.17%
CYP3A4 substrate	+	0.5775	57.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.6822	68.22%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.7819	78.19%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.5872	58.72%
CYP2C8 inhibition	-	0.9418	94.18%
CYP inhibitory promiscuity	-	0.6369	63.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4922	49.22%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9419	94.19%
Skin irritation	-	0.5270	52.70%
Skin corrosion	-	0.8293	82.93%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4730	47.30%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5505	55.05%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.8431	84.31%
Acute Oral Toxicity (c)	III	0.5353	53.53%
Estrogen receptor binding	+	0.7043	70.43%
Androgen receptor binding	+	0.5972	59.72%
Thyroid receptor binding	-	0.7981	79.81%
Glucocorticoid receptor binding	-	0.7947	79.47%
Aromatase binding	-	0.6329	63.29%
PPAR gamma	-	0.5162	51.62%
Honey bee toxicity	-	0.8292	82.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8950	89.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.96%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	84.99%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.83%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.63%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102239757
• LOTUS: LTS0052404
• wikiData: Q105265161