[(1R,4S,7R,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-5-methylidene-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate

Details

• Internal ID: 214e3b0d-dca7-4055-98a9-f9d09db190b8
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [(1R,4S,7R,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-5-methylidene-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
• InChI: InChI=1S/C18H28O5/c1-9-7-12(23-11(3)19)14-16(4,5)8-17(6)10(2)22-15(20)13(9)18(14,17)21/h9,12-15,20-21H,2,7-8H2,1,3-6H3/t9-,12+,13-,14+,15-,17-,18-/m1/s1
• InChI Key: CXCYOOJRGYFHJS-RPVIXERLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 5
• 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	+	0.9278	92.78%
Caco-2	-	0.5387	53.87%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6294	62.94%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.8180	81.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8736	87.36%
P-glycoprotein inhibitior	-	0.8289	82.89%
P-glycoprotein substrate	-	0.7746	77.46%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	0.8077	80.77%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.6483	64.83%
CYP2C9 inhibition	-	0.7840	78.40%
CYP2C19 inhibition	-	0.7541	75.41%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.7695	76.95%
CYP2C8 inhibition	-	0.7541	75.41%
CYP inhibitory promiscuity	-	0.7408	74.08%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5755	57.55%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8495	84.95%
Skin irritation	-	0.6204	62.04%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7099	70.99%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7251	72.51%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5727	57.27%
Acute Oral Toxicity (c)	I	0.4065	40.65%
Estrogen receptor binding	+	0.7572	75.72%
Androgen receptor binding	+	0.6319	63.19%
Thyroid receptor binding	+	0.6813	68.13%
Glucocorticoid receptor binding	-	0.4852	48.52%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7550	75.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9811	98.11%

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	94.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.38%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.23%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	82.65%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.48%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.93%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.59%	89.00%
CHEMBL5028	O14672	ADAM10	80.40%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.20%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163008807
• LOTUS: LTS0229066
• wikiData: Q104971757