5,5,10,13,15-Pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-ene-7,14,18-trione

Details

• Internal ID: 9ec5ef6f-2224-4d40-9f2b-67653ab50d5b
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-ene-7,14,18-trione
• InChI: InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3
• InChI Key: UOLOMGXHYRADOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₅
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.22497412 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.5352	53.52%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7597	75.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8402	84.02%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.6032	60.32%
P-glycoprotein inhibitior	+	0.6139	61.39%
P-glycoprotein substrate	-	0.6009	60.09%
CYP3A4 substrate	+	0.6518	65.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.7833	78.33%
CYP2C9 inhibition	-	0.7712	77.12%
CYP2C19 inhibition	-	0.7858	78.58%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.7806	78.06%
CYP2C8 inhibition	-	0.6493	64.93%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5890	58.90%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9523	95.23%
Skin irritation	-	0.6546	65.46%
Skin corrosion	-	0.9054	90.54%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7044	70.44%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5098	50.98%
skin sensitisation	-	0.7808	78.08%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6437	64.37%
Acute Oral Toxicity (c)	III	0.6357	63.57%
Estrogen receptor binding	+	0.7763	77.63%
Androgen receptor binding	+	0.7577	75.77%
Thyroid receptor binding	+	0.7164	71.64%
Glucocorticoid receptor binding	+	0.8143	81.43%
Aromatase binding	+	0.8405	84.05%
PPAR gamma	-	0.5219	52.19%
Honey bee toxicity	-	0.8379	83.79%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	95.19%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.72%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.27%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.50%	83.57%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.51%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.40%	99.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.66%	91.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.07%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163053132
• LOTUS: LTS0001697
• wikiData: Q105276438