15-Hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one

Details

• Internal ID: dd9ed30c-3e34-4a1d-954e-7abfab994e46
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one
• InChI: InChI=1S/C22H30O4/c1-13-6-7-15-19-16-14(12-25-19)17(23)18(24)20(16)26-22(15,4)10-5-9-21(2,3)11-8-13/h5,8-9,14-16,19,24H,6-7,10-12H2,1-4H3
• InChI Key: WDFUVZRTUNQXHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₄
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.21440943 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	+	0.7268	72.68%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8446	84.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5936	59.36%
BSEP inhibitior	+	0.8074	80.74%
P-glycoprotein inhibitior	-	0.6140	61.40%
P-glycoprotein substrate	-	0.6465	64.65%
CYP3A4 substrate	+	0.6687	66.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.9010	90.10%
CYP2C9 inhibition	-	0.8938	89.38%
CYP2C19 inhibition	-	0.9204	92.04%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.6449	64.49%
CYP2C8 inhibition	-	0.5615	56.15%
CYP inhibitory promiscuity	-	0.9405	94.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5127	51.27%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9381	93.81%
Skin irritation	+	0.5056	50.56%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7033	70.33%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5821	58.21%
skin sensitisation	-	0.8154	81.54%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6630	66.30%
Acute Oral Toxicity (c)	III	0.6924	69.24%
Estrogen receptor binding	+	0.7232	72.32%
Androgen receptor binding	+	0.6172	61.72%
Thyroid receptor binding	+	0.7460	74.60%
Glucocorticoid receptor binding	+	0.7766	77.66%
Aromatase binding	+	0.5419	54.19%
PPAR gamma	+	0.6603	66.03%
Honey bee toxicity	-	0.8148	81.48%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9406	94.06%

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	98.53%	91.11%
CHEMBL1871	P10275	Androgen Receptor	95.27%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.83%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.80%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.06%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.59%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.58%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.72%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85055129
• LOTUS: LTS0224715
• wikiData: Q104200117