16-Acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

Details

• Internal ID: 19362392-ae8d-4581-a604-a175cee74b73
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 16-acetyl-9,14-dihydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
• InChI: InChI=1S/C24H32O5/c1-14(25)18-13-19(26)23(5)17-9-11-24(28)16(6-7-20(27)29-21(24,2)3)12-15(17)8-10-22(18,23)4/h6-7,12,18-19,26,28H,8-11,13H2,1-5H3
• InChI Key: QWAMDMMRCXTFAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₅
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	+	0.6326	63.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7779	77.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8370	83.70%
OATP1B3 inhibitior	+	0.8931	89.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5179	51.79%
BSEP inhibitior	+	0.8961	89.61%
P-glycoprotein inhibitior	-	0.6530	65.30%
P-glycoprotein substrate	-	0.5988	59.88%
CYP3A4 substrate	+	0.6763	67.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9037	90.37%
CYP3A4 inhibition	-	0.7696	76.96%
CYP2C9 inhibition	-	0.7079	70.79%
CYP2C19 inhibition	-	0.8213	82.13%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.6660	66.60%
CYP2C8 inhibition	-	0.6020	60.20%
CYP inhibitory promiscuity	-	0.9545	95.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6160	61.60%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9430	94.30%
Skin irritation	+	0.6221	62.21%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.6877	68.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6273	62.73%
skin sensitisation	-	0.7269	72.69%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5489	54.89%
Acute Oral Toxicity (c)	III	0.4096	40.96%
Estrogen receptor binding	+	0.7942	79.42%
Androgen receptor binding	+	0.7998	79.98%
Thyroid receptor binding	+	0.7080	70.80%
Glucocorticoid receptor binding	+	0.7695	76.95%
Aromatase binding	+	0.7400	74.00%
PPAR gamma	+	0.5820	58.20%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5624	56.24%
Fish aquatic toxicity	+	0.9890	98.90%

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	98.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.76%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.56%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.36%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.64%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.27%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.57%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.46%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.37%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.96%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162909236
• LOTUS: LTS0171017
• wikiData: Q104196271