16-Acetyl-14,19-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: 8ee22ba5-e08b-4a0f-bd76-5996422e0537
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: 16-acetyl-14,19-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/c1-13(25)18-11-20(27)24(5)17-8-7-16-14(6-9-21(28)29-22(16,2)3)10-15(17)19(26)12-23(18,24)4/h6,9-10,16,18-20,26-27H,7-8,11-12H2,1-5H3
• InChI Key: NFHVZMHKMQPQID-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: 1.40
• Atomic LogP (AlogP): 3.26
• 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	+	0.9821	98.21%
Caco-2	+	0.5153	51.53%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7617	76.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8143	81.43%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7577	75.77%
P-glycoprotein inhibitior	-	0.7061	70.61%
P-glycoprotein substrate	-	0.5668	56.68%
CYP3A4 substrate	+	0.6747	67.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8970	89.70%
CYP3A4 inhibition	-	0.7914	79.14%
CYP2C9 inhibition	-	0.8257	82.57%
CYP2C19 inhibition	-	0.9332	93.32%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.5952	59.52%
CYP2C8 inhibition	+	0.4781	47.81%
CYP inhibitory promiscuity	-	0.9467	94.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6185	61.85%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9626	96.26%
Skin irritation	+	0.6552	65.52%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.5764	57.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3743	37.43%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5041	50.41%
skin sensitisation	-	0.6706	67.06%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.7301	73.01%
Acute Oral Toxicity (c)	III	0.5315	53.15%
Estrogen receptor binding	+	0.8354	83.54%
Androgen receptor binding	+	0.6394	63.94%
Thyroid receptor binding	+	0.6302	63.02%
Glucocorticoid receptor binding	+	0.7414	74.14%
Aromatase binding	+	0.7257	72.57%
PPAR gamma	-	0.5222	52.22%
Honey bee toxicity	-	0.8371	83.71%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	97.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.47%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.40%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.61%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.20%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.03%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.40%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.33%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.89%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814316
• LOTUS: LTS0111859
• wikiData: Q104172454