1-Hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione

Details

• Internal ID: de330c0e-6e04-41d0-9cf0-23f0fec8ee7c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 1-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
• InChI: InChI=1S/C15H20O5/c1-12(2)7-13(3)6-9(16)19-11-15(13)8(12)4-5-14(15,18)10(17)20-11/h8,11,18H,4-7H2,1-3H3
• InChI Key: HIORDXLXXKCJQD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.38
• 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	+	0.9491	94.91%
Caco-2	+	0.6169	61.69%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7958	79.58%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	-	0.2616	26.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	-	0.9291	92.91%
P-glycoprotein inhibitior	-	0.8848	88.48%
P-glycoprotein substrate	-	0.8966	89.66%
CYP3A4 substrate	+	0.5899	58.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.8253	82.53%
CYP2C9 inhibition	-	0.9179	91.79%
CYP2C19 inhibition	-	0.8848	88.48%
CYP2D6 inhibition	-	0.9698	96.98%
CYP1A2 inhibition	-	0.8314	83.14%
CYP2C8 inhibition	-	0.8671	86.71%
CYP inhibitory promiscuity	-	0.9937	99.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.6110	61.10%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.7509	75.09%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7883	78.83%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8576	85.76%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7577	75.77%
Acute Oral Toxicity (c)	III	0.3806	38.06%
Estrogen receptor binding	+	0.7026	70.26%
Androgen receptor binding	+	0.7327	73.27%
Thyroid receptor binding	-	0.5586	55.86%
Glucocorticoid receptor binding	-	0.6259	62.59%
Aromatase binding	-	0.5516	55.16%
PPAR gamma	-	0.6007	60.07%
Honey bee toxicity	-	0.9324	93.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9078	90.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	89.15%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.84%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.59%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.70%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.65%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.39%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73172463
• LOTUS: LTS0018822
• wikiData: Q104167897