8,8,13,17-Tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecane-6,16-dione

Details

• Internal ID: 2e6f6d70-1fce-4788-a7a1-d010e661e057
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecane-6,16-dione
• SMILES (Canonical): CC1(C2CCC3C4(CCC(=O)C4(CCC35C2(C5)CCC(=O)O1)C)C)C
• SMILES (Isomeric): CC1(C2CCC3C4(CCC(=O)C4(CCC35C2(C5)CCC(=O)O1)C)C)C
• InChI: InChI=1S/C22H32O3/c1-18(2)14-5-6-15-19(3)9-7-16(23)20(19,4)11-12-22(15)13-21(14,22)10-8-17(24)25-18/h14-15H,5-13H2,1-4H3
• InChI Key: UHWGEBWMTHODHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₃
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.23514488 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 3
• 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	+	0.9915	99.15%
Caco-2	+	0.7290	72.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6846	68.46%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9842	98.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7170	71.70%
P-glycoprotein inhibitior	-	0.5535	55.35%
P-glycoprotein substrate	-	0.9185	91.85%
CYP3A4 substrate	+	0.5858	58.58%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8325	83.25%
CYP3A4 inhibition	-	0.8734	87.34%
CYP2C9 inhibition	-	0.7751	77.51%
CYP2C19 inhibition	-	0.6913	69.13%
CYP2D6 inhibition	-	0.9631	96.31%
CYP1A2 inhibition	-	0.8345	83.45%
CYP2C8 inhibition	-	0.6424	64.24%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6814	68.14%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8914	89.14%
Skin irritation	-	0.5399	53.99%
Skin corrosion	-	0.8405	84.05%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7190	71.90%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.6642	66.42%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6767	67.67%
Acute Oral Toxicity (c)	III	0.5913	59.13%
Estrogen receptor binding	+	0.8061	80.61%
Androgen receptor binding	+	0.6924	69.24%
Thyroid receptor binding	+	0.7374	73.74%
Glucocorticoid receptor binding	+	0.7619	76.19%
Aromatase binding	+	0.7371	73.71%
PPAR gamma	-	0.5427	54.27%
Honey bee toxicity	-	0.8437	84.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9879	98.79%

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	95.22%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.34%	94.75%
CHEMBL2581	P07339	Cathepsin D	89.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.69%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.95%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.11%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.97%	96.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.95%	96.38%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 163032288
• LOTUS: LTS0201121
• wikiData: Q105273129