6,6,16-Trimethyl-12-methylidene-7,9-dioxatricyclo[9.7.0.02,8]octadeca-2,4,15-trien-10-ol

Details

• Internal ID: 321c7669-b00f-4d8e-ad4f-9f3c6d73905c
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 6,6,16-trimethyl-12-methylidene-7,9-dioxatricyclo[9.7.0.02,8]octadeca-2,4,15-trien-10-ol
• InChI: InChI=1S/C20H28O3/c1-13-7-5-8-14(2)17-15(11-10-13)16-9-6-12-20(3,4)23-19(16)22-18(17)21/h6-7,9,12,15,17-19,21H,2,5,8,10-11H2,1,3-4H3
• InChI Key: AZNWMLNRLJCFPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.26
• 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	+	0.9719	97.19%
Caco-2	+	0.8211	82.11%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5309	53.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6705	67.05%
P-glycoprotein inhibitior	-	0.5143	51.43%
P-glycoprotein substrate	-	0.7612	76.12%
CYP3A4 substrate	+	0.6249	62.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.8874	88.74%
CYP2C9 inhibition	-	0.6726	67.26%
CYP2C19 inhibition	-	0.7012	70.12%
CYP2D6 inhibition	-	0.9107	91.07%
CYP1A2 inhibition	-	0.5168	51.68%
CYP2C8 inhibition	+	0.5436	54.36%
CYP inhibitory promiscuity	-	0.9253	92.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.9714	97.14%
Skin irritation	-	0.5386	53.86%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.5962	59.62%
Human Ether-a-go-go-Related Gene inhibition	+	0.6483	64.83%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.5801	58.01%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7611	76.11%
Acute Oral Toxicity (c)	III	0.5931	59.31%
Estrogen receptor binding	-	0.5661	56.61%
Androgen receptor binding	+	0.5756	57.56%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.7371	73.71%
Aromatase binding	-	0.6553	65.53%
PPAR gamma	-	0.4836	48.36%
Honey bee toxicity	-	0.8591	85.91%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9814	98.14%

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	96.96%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.47%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.25%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.18%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.06%	95.93%
CHEMBL1871	P10275	Androgen Receptor	87.99%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.60%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.78%	92.94%
CHEMBL240	Q12809	HERG	85.55%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.16%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.19%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.65%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5257667
• LOTUS: LTS0244272
• wikiData: Q104921817