Methyl 6-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,10b,11-hexahydronaphtho[1,2-h]isochromene-2-carboxylate

Details

• Internal ID: 596230cc-f5cb-4c36-b413-6194e88b6293
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: methyl 6-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,10b,11-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
• InChI: InChI=1S/C28H36O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)19(25)16(35-15(2)29)13-26(17,6)20-21(31)36-28(8,23(33)34-9)22(32)27(14,20)7/h10-11,16-17,19-20H,1,12-13H2,2-9H3
• InChI Key: ZZTQFSICBOMZNO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₈
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24101810 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	-	0.7097	70.97%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6475	64.75%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8517	85.17%
OATP1B3 inhibitior	+	0.8960	89.60%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8274	82.74%
P-glycoprotein inhibitior	+	0.8143	81.43%
P-glycoprotein substrate	+	0.5279	52.79%
CYP3A4 substrate	+	0.6952	69.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9055	90.55%
CYP3A4 inhibition	+	0.7126	71.26%
CYP2C9 inhibition	-	0.9037	90.37%
CYP2C19 inhibition	-	0.7475	74.75%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.7141	71.41%
CYP2C8 inhibition	+	0.4649	46.49%
CYP inhibitory promiscuity	-	0.8682	86.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6066	60.66%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8735	87.35%
Skin irritation	-	0.6598	65.98%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6693	66.93%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5343	53.43%
skin sensitisation	-	0.6581	65.81%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6390	63.90%
Acute Oral Toxicity (c)	III	0.6164	61.64%
Estrogen receptor binding	+	0.7727	77.27%
Androgen receptor binding	+	0.7304	73.04%
Thyroid receptor binding	+	0.6873	68.73%
Glucocorticoid receptor binding	+	0.7643	76.43%
Aromatase binding	+	0.6525	65.25%
PPAR gamma	+	0.6843	68.43%
Honey bee toxicity	-	0.7209	72.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	98.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.58%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.52%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.86%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	86.12%	91.19%
CHEMBL2581	P07339	Cathepsin D	84.70%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.90%	92.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064061
• LOTUS: LTS0053480
• wikiData: Q104202965