1-(Hydroxymethyl)-4,4-dimethyl-12-oxatricyclo[6.3.2.02,5]tridec-8-en-13-one

Details

• Internal ID: c59f3e6a-098b-4820-ae22-2083c83264b3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: 1-(hydroxymethyl)-4,4-dimethyl-12-oxatricyclo[6.3.2.02,5]tridec-8-en-13-one
• SMILES (Canonical): CC1(CC2C1CCC3=CCCC2(OC3=O)CO)C
• SMILES (Isomeric): CC1(CC2C1CCC3=CCCC2(OC3=O)CO)C
• InChI: InChI=1S/C15H22O3/c1-14(2)8-12-11(14)6-5-10-4-3-7-15(12,9-16)18-13(10)17/h4,11-12,16H,3,5-9H2,1-2H3
• InChI Key: QXMVJWRHQLZQSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.8879	88.79%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7814	78.14%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.7212	72.12%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7440	74.40%
P-glycoprotein inhibitior	-	0.9346	93.46%
P-glycoprotein substrate	-	0.9131	91.31%
CYP3A4 substrate	+	0.6044	60.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	-	0.8114	81.14%
CYP2C9 inhibition	-	0.6508	65.08%
CYP2C19 inhibition	-	0.7127	71.27%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.6327	63.27%
CYP2C8 inhibition	-	0.7269	72.69%
CYP inhibitory promiscuity	-	0.9265	92.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5805	58.05%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.8038	80.38%
Skin irritation	-	0.6913	69.13%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.7191	71.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5247	52.47%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5565	55.65%
skin sensitisation	-	0.6987	69.87%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6392	63.92%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7225	72.25%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	+	0.6826	68.26%
Androgen receptor binding	+	0.5382	53.82%
Thyroid receptor binding	+	0.6237	62.37%
Glucocorticoid receptor binding	+	0.7070	70.70%
Aromatase binding	-	0.6668	66.68%
PPAR gamma	-	0.6619	66.19%
Honey bee toxicity	-	0.9138	91.38%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9198	91.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.53%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.44%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.03%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.16%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.69%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.40%	99.23%

Plants that contains it

• Lychnophora salicifolia

Cross-Links

• PubChem: 162929849
• LOTUS: LTS0005591
• wikiData: Q105229708