1-(1,7-Dihydroxy-3,6-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-9-yl)ethanone

Details

• Internal ID: a446154b-ea52-4502-b21b-fb0e666181de
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1-(1,7-dihydroxy-3,6-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-9-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC2(C3(CC1(CC2(OC3)C)O)C)O
• SMILES (Isomeric): CC(=O)C1=CC2(C3(CC1(CC2(OC3)C)O)C)O
• InChI: InChI=1S/C13H18O4/c1-8(14)9-4-13(16)10(2)5-12(9,15)6-11(13,3)17-7-10/h4,15-16H,5-7H2,1-3H3
• InChI Key: PNXUETLHHILYAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8152	81.52%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6809	68.09%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9783	97.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8564	85.64%
BSEP inhibitior	-	0.7827	78.27%
P-glycoprotein inhibitior	-	0.9567	95.67%
P-glycoprotein substrate	-	0.8753	87.53%
CYP3A4 substrate	-	0.5219	52.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8606	86.06%
CYP3A4 inhibition	-	0.7761	77.61%
CYP2C9 inhibition	-	0.8417	84.17%
CYP2C19 inhibition	-	0.8304	83.04%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.8000	80.00%
CYP2C8 inhibition	-	0.8973	89.73%
CYP inhibitory promiscuity	-	0.8815	88.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5132	51.32%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.8731	87.31%
Skin irritation	-	0.5149	51.49%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7603	76.03%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5690	56.90%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7937	79.37%
Acute Oral Toxicity (c)	III	0.3804	38.04%
Estrogen receptor binding	+	0.6983	69.83%
Androgen receptor binding	+	0.7413	74.13%
Thyroid receptor binding	-	0.6254	62.54%
Glucocorticoid receptor binding	-	0.6078	60.78%
Aromatase binding	+	0.5440	54.40%
PPAR gamma	-	0.7257	72.57%
Honey bee toxicity	-	0.9270	92.70%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9838	98.38%

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	94.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.13%	85.30%

Plants that contains it

• Silene baccifera

Cross-Links

• PubChem: 85107199
• LOTUS: LTS0048764
• wikiData: Q104667805