7-Hydroxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-en-13-one

Details

• Internal ID: c1ac5d03-8078-4415-bc2a-f23592f415db
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 7-hydroxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-en-13-one
• SMILES (Canonical): CC1(CC2C(C1O)C=C3COC(=O)C34C2(C4)C)C
• SMILES (Isomeric): CC1(CC2C(C1O)C=C3COC(=O)C34C2(C4)C)C
• InChI: InChI=1S/C15H20O3/c1-13(2)5-10-9(11(13)16)4-8-6-18-12(17)15(8)7-14(10,15)3/h4,9-11,16H,5-7H2,1-3H3
• InChI Key: OMLYHBVUQHIBNZ-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): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8011	80.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7687	76.87%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9195	91.95%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8470	84.70%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.8690	86.90%
CYP3A4 substrate	+	0.5840	58.40%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7831	78.31%
CYP3A4 inhibition	-	0.6962	69.62%
CYP2C9 inhibition	-	0.6529	65.29%
CYP2C19 inhibition	-	0.7139	71.39%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.5197	51.97%
CYP2C8 inhibition	-	0.9005	90.05%
CYP inhibitory promiscuity	-	0.7132	71.32%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5713	57.13%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9585	95.85%
Skin irritation	-	0.6187	61.87%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7385	73.85%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5710	57.10%
skin sensitisation	-	0.6592	65.92%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7435	74.35%
Acute Oral Toxicity (c)	III	0.5101	51.01%
Estrogen receptor binding	-	0.5811	58.11%
Androgen receptor binding	+	0.7103	71.03%
Thyroid receptor binding	+	0.5453	54.53%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5483	54.83%
PPAR gamma	-	0.7019	70.19%
Honey bee toxicity	-	0.9000	90.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	92.12%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.65%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.26%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.54%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.32%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.20%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.74%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.50%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162970637
• LOTUS: LTS0203453
• wikiData: Q104193512