11-(Hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-4-one

Details

• Internal ID: bb844140-a1c8-42c6-b055-4f07a08c8920
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-4-one
• InChI: InChI=1S/C15H20O4/c1-9-6-15-13(3,7-10(9)17)12(2)5-4-11(18-15)14(12,8-16)19-15/h6,11,16H,4-5,7-8H2,1-3H3
• InChI Key: KTGHJWMKLMSJIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 4
• 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	+	0.9562	95.62%
Caco-2	+	0.7500	75.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7529	75.29%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5208	52.08%
P-glycoprotein inhibitior	-	0.8997	89.97%
P-glycoprotein substrate	-	0.8658	86.58%
CYP3A4 substrate	+	0.5782	57.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.9129	91.29%
CYP2C19 inhibition	-	0.9155	91.55%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.7609	76.09%
CYP2C8 inhibition	-	0.8163	81.63%
CYP inhibitory promiscuity	-	0.9127	91.27%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4961	49.61%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.7527	75.27%
Skin irritation	+	0.5844	58.44%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7060	70.60%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5432	54.32%
skin sensitisation	-	0.9000	90.00%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.8383	83.83%
Acute Oral Toxicity (c)	III	0.4987	49.87%
Estrogen receptor binding	-	0.5710	57.10%
Androgen receptor binding	+	0.7066	70.66%
Thyroid receptor binding	-	0.6147	61.47%
Glucocorticoid receptor binding	-	0.8164	81.64%
Aromatase binding	-	0.4902	49.02%
PPAR gamma	-	0.7148	71.48%
Honey bee toxicity	-	0.9318	93.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9590	95.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.72%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.14%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.98%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.52%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	87.26%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.18%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.72%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%

Plants that contains it

• Holarrhena floribunda

Cross-Links

• PubChem: 73209015
• LOTUS: LTS0263714
• wikiData: Q105145779