10,12-Dimethoxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol

Details

• Internal ID: 80446f7f-a834-4412-92ec-cccb1ad25905
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 10,12-dimethoxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol
• InChI: InChI=1S/C22H36O4/c1-12(2)8-7-9-13(3)18-17(23)10-14(4)15-11-16(15)19-20(18)22(25-6)26-21(19)24-5/h8,13-18,21-23H,7,9-11H2,1-6H3
• InChI Key: DATTZPFKKNYKHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.7815	78.15%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5624	56.24%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7182	71.82%
P-glycoprotein inhibitior	-	0.6430	64.30%
P-glycoprotein substrate	-	0.6828	68.28%
CYP3A4 substrate	+	0.5820	58.20%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7597	75.97%
CYP3A4 inhibition	+	0.5708	57.08%
CYP2C9 inhibition	-	0.7283	72.83%
CYP2C19 inhibition	-	0.7263	72.63%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8079	80.79%
CYP inhibitory promiscuity	-	0.7687	76.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.8834	88.34%
Skin irritation	-	0.6082	60.82%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5513	55.13%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7812	78.12%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7781	77.81%
Acute Oral Toxicity (c)	III	0.3668	36.68%
Estrogen receptor binding	-	0.4932	49.32%
Androgen receptor binding	+	0.7025	70.25%
Thyroid receptor binding	+	0.6821	68.21%
Glucocorticoid receptor binding	-	0.4902	49.02%
Aromatase binding	-	0.6998	69.98%
PPAR gamma	-	0.5165	51.65%
Honey bee toxicity	-	0.7887	78.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9418	94.18%

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	95.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.06%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.50%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.08%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.91%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.94%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.32%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	81.08%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.05%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.59%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73801704
• LOTUS: LTS0163794
• wikiData: Q104973972