4-(Hydroxymethyl)-8,12-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-11-ene-5,6-diol

Details

• Internal ID: 531e9127-4fd8-4475-84f0-531b12f10620
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 4-(hydroxymethyl)-8,12-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-11-ene-5,6-diol
• InChI: InChI=1S/C15H24O4/c1-8-3-4-11-9(2)5-12(17)15(18)10(6-16)7-19-14(8)13(11)15/h3,9-14,16-18H,4-7H2,1-2H3
• InChI Key: NVHDDAKRXBVWPL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7825	78.25%
Caco-2	-	0.5572	55.72%
Blood Brain Barrier	-	0.5213	52.13%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5431	54.31%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8368	83.68%
BSEP inhibitior	-	0.9049	90.49%
P-glycoprotein inhibitior	-	0.9546	95.46%
P-glycoprotein substrate	-	0.6887	68.87%
CYP3A4 substrate	+	0.5600	56.00%
CYP2C9 substrate	-	0.7872	78.72%
CYP2D6 substrate	-	0.7636	76.36%
CYP3A4 inhibition	-	0.9041	90.41%
CYP2C9 inhibition	-	0.9189	91.89%
CYP2C19 inhibition	-	0.8396	83.96%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	-	0.8556	85.56%
CYP2C8 inhibition	-	0.7989	79.89%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6848	68.48%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9918	99.18%
Skin irritation	-	0.7154	71.54%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6306	63.06%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5398	53.98%
skin sensitisation	-	0.8701	87.01%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7323	73.23%
Acute Oral Toxicity (c)	III	0.4820	48.20%
Estrogen receptor binding	-	0.5421	54.21%
Androgen receptor binding	-	0.4815	48.15%
Thyroid receptor binding	+	0.5518	55.18%
Glucocorticoid receptor binding	+	0.6131	61.31%
Aromatase binding	-	0.7352	73.52%
PPAR gamma	-	0.6577	65.77%
Honey bee toxicity	-	0.8882	88.82%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8685	86.85%

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	93.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.67%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.36%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.14%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.66%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.46%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.14%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.78%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.43%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	81.05%	97.79%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.36%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162955255
• LOTUS: LTS0195300
• wikiData: Q104180054