2-[(1S,2R,4R,7R,8R)-1,2-dimethyl-9-methylidene-6-oxo-5-oxatricyclo[5.2.2.04,8]undecan-7-yl]acetaldehyde

Details

• Internal ID: abf1800f-b918-493b-860a-4c354cc320df
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 2-[(1S,2R,4R,7R,8R)-1,2-dimethyl-9-methylidene-6-oxo-5-oxatricyclo[5.2.2.04,8]undecan-7-yl]acetaldehyde
• SMILES (Canonical): CC1CC2C3C(=C)C1(CCC3(C(=O)O2)CC=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@@H]3C(=C)[C@]1(CC[C@@]3(C(=O)O2)CC=O)C
• InChI: InChI=1S/C15H20O3/c1-9-8-11-12-10(2)14(9,3)4-5-15(12,6-7-16)13(17)18-11/h7,9,11-12H,2,4-6,8H2,1,3H3/t9-,11-,12+,14+,15-/m1/s1
• InChI Key: NAOUIRAWBZMRCO-HTZLXXLYSA-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: 1.90
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6585	65.85%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6664	66.64%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.8634	86.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9530	95.30%
P-glycoprotein inhibitior	-	0.9141	91.41%
P-glycoprotein substrate	-	0.7886	78.86%
CYP3A4 substrate	+	0.5661	56.61%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	+	0.5061	50.61%
CYP2C9 inhibition	-	0.9341	93.41%
CYP2C19 inhibition	-	0.6837	68.37%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8263	82.63%
CYP inhibitory promiscuity	-	0.7496	74.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5747	57.47%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.6340	63.40%
Skin irritation	+	0.5126	51.26%
Skin corrosion	-	0.8772	87.72%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6119	61.19%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6681	66.81%
skin sensitisation	-	0.5916	59.16%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5360	53.60%
Acute Oral Toxicity (c)	III	0.7848	78.48%
Estrogen receptor binding	-	0.5305	53.05%
Androgen receptor binding	-	0.5219	52.19%
Thyroid receptor binding	-	0.5861	58.61%
Glucocorticoid receptor binding	+	0.5627	56.27%
Aromatase binding	-	0.6563	65.63%
PPAR gamma	-	0.6361	63.61%
Honey bee toxicity	-	0.8088	80.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.07%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.38%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.30%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.76%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.99%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.38%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.56%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9850115
• LOTUS: LTS0209920
• wikiData: Q105176449