15-Hydroxy-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione

Details

• Internal ID: b4765f2e-45bf-485c-9c61-6eac766a0c04
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 15-hydroxy-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione
• InChI: InChI=1S/C25H32O5/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(20)26/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3
• InChI Key: BKZBNWCULYLNPH-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): 80.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 5
• 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	+	0.5478	54.78%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8003	80.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.9095	90.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5114	51.14%
BSEP inhibitior	+	0.6540	65.40%
P-glycoprotein inhibitior	-	0.5191	51.91%
P-glycoprotein substrate	-	0.6714	67.14%
CYP3A4 substrate	+	0.6561	65.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.7880	78.80%
CYP2C9 inhibition	-	0.6375	63.75%
CYP2C19 inhibition	-	0.7856	78.56%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	-	0.7196	71.96%
CYP2C8 inhibition	-	0.7210	72.10%
CYP inhibitory promiscuity	-	0.9337	93.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9457	94.57%
Skin irritation	-	0.5937	59.37%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4081	40.81%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6348	63.48%
skin sensitisation	-	0.8289	82.89%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5722	57.22%
Acute Oral Toxicity (c)	III	0.4407	44.07%
Estrogen receptor binding	+	0.7945	79.45%
Androgen receptor binding	+	0.7586	75.86%
Thyroid receptor binding	+	0.6985	69.85%
Glucocorticoid receptor binding	+	0.8172	81.72%
Aromatase binding	+	0.7561	75.61%
PPAR gamma	+	0.5383	53.83%
Honey bee toxicity	-	0.8627	86.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.14%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.20%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.80%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.13%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.90%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.45%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.55%	96.77%
CHEMBL1871	P10275	Androgen Receptor	81.88%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.98%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814738
• LOTUS: LTS0076458
• wikiData: Q103816833