(5,6a,7-trihydroxy-1,1,2b,6-tetramethyl-3-oxo-2a,4,5,6,7,7a-hexahydro-2H-cyclobuta[a]inden-4-yl) acetate

Details

• Internal ID: 177916d4-bbf2-41eb-a09f-e937a6c2c37d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5,6a,7-trihydroxy-1,1,2b,6-tetramethyl-3-oxo-2a,4,5,6,7,7a-hexahydro-2H-cyclobuta[a]inden-4-yl) acetate
• InChI: InChI=1S/C17H26O6/c1-7-11(19)12(23-8(2)18)14(21)16(5)9-6-15(3,4)10(9)13(20)17(7,16)22/h7,9-13,19-20,22H,6H2,1-5H3
• InChI Key: VXRRSQDWPJEYDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₆
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17293854 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8712	87.12%
Caco-2	-	0.7434	74.34%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6072	60.72%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9109	91.09%
P-glycoprotein inhibitior	-	0.8076	80.76%
P-glycoprotein substrate	-	0.6463	64.63%
CYP3A4 substrate	+	0.6260	62.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.7581	75.81%
CYP2C9 inhibition	-	0.8489	84.89%
CYP2C19 inhibition	-	0.8749	87.49%
CYP2D6 inhibition	-	0.9199	91.99%
CYP1A2 inhibition	-	0.8181	81.81%
CYP2C8 inhibition	-	0.8889	88.89%
CYP inhibitory promiscuity	-	0.9613	96.13%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9332	93.32%
Carcinogenicity (trinary)	Non-required	0.5832	58.32%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9450	94.50%
Skin irritation	-	0.6290	62.90%
Skin corrosion	-	0.8737	87.37%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6350	63.50%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.7602	76.02%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7177	71.77%
Acute Oral Toxicity (c)	III	0.4830	48.30%
Estrogen receptor binding	+	0.7026	70.26%
Androgen receptor binding	+	0.5717	57.17%
Thyroid receptor binding	+	0.6473	64.73%
Glucocorticoid receptor binding	-	0.5518	55.18%
Aromatase binding	-	0.6463	64.63%
PPAR gamma	-	0.5389	53.89%
Honey bee toxicity	-	0.7077	70.77%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6250	62.50%
Fish aquatic toxicity	+	0.9764	97.64%

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	95.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.30%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.09%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.05%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	87.56%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.82%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.50%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.35%	83.82%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.20%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.82%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.30%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14610465
• LOTUS: LTS0002377
• wikiData: Q105298721