2,7,7,11,12-Pentamethyl-15-(2-methyl-5-oxooxolan-2-yl)-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one

Details

• Internal ID: cba37ed4-2379-4dc2-8d34-3aecaf2ec014
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 2,7,7,11,12-pentamethyl-15-(2-methyl-5-oxooxolan-2-yl)-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
• InChI: InChI=1S/C27H42O4/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(28)30-23)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)31-27/h17-20H,7-16H2,1-6H3
• InChI Key: JAYMFFBUWLQDCM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₄
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.30830982 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.06
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.5051	50.51%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7814	78.14%
OATP2B1 inhibitior	-	0.7198	71.98%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9158	91.58%
P-glycoprotein inhibitior	-	0.4350	43.50%
P-glycoprotein substrate	-	0.8785	87.85%
CYP3A4 substrate	+	0.6607	66.07%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	-	0.8078	80.78%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.8094	80.94%
CYP2D6 inhibition	-	0.9584	95.84%
CYP1A2 inhibition	-	0.9012	90.12%
CYP2C8 inhibition	-	0.7077	70.77%
CYP inhibitory promiscuity	-	0.9612	96.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6411	64.11%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8679	86.79%
Skin irritation	-	0.6349	63.49%
Skin corrosion	-	0.7714	77.14%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4181	41.81%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	-	0.8371	83.71%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4872	48.72%
Acute Oral Toxicity (c)	III	0.6129	61.29%
Estrogen receptor binding	+	0.7249	72.49%
Androgen receptor binding	+	0.7514	75.14%
Thyroid receptor binding	+	0.6241	62.41%
Glucocorticoid receptor binding	+	0.8332	83.32%
Aromatase binding	+	0.7330	73.30%
PPAR gamma	+	0.5912	59.12%
Honey bee toxicity	-	0.7518	75.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9923	99.23%

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	90.70%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.50%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	88.25%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.76%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.01%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.86%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.17%	93.04%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.12%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.94%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.65%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.56%	97.14%

Plants that contains it

• Cleome brachycarpa

Cross-Links

• PubChem: 162952692
• LOTUS: LTS0160804
• wikiData: Q105124148