12-Hydroxy-2,6,10,16-tetramethyl-9,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione

Details

• Internal ID: e2849b18-340c-4414-90b6-aef50f445cd2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 12-hydroxy-2,6,10,16-tetramethyl-9,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione
• InChI: InChI=1S/C18H20O6/c1-7-5-11(20)24-18(4)9(7)6-10(19)17(3)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3
• InChI Key: QKHWJWPXNHNLGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• 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	+	0.9817	98.17%
Caco-2	-	0.6920	69.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7405	74.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7618	76.18%
P-glycoprotein inhibitior	-	0.6886	68.86%
P-glycoprotein substrate	-	0.7040	70.40%
CYP3A4 substrate	+	0.6311	63.11%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8976	89.76%
CYP3A4 inhibition	-	0.6904	69.04%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.9137	91.37%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.8576	85.76%
CYP2C8 inhibition	-	0.8089	80.89%
CYP inhibitory promiscuity	-	0.8407	84.07%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.6269	62.69%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.8381	83.81%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6342	63.42%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5523	55.23%
skin sensitisation	-	0.7457	74.57%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7734	77.34%
Acute Oral Toxicity (c)	III	0.3398	33.98%
Estrogen receptor binding	+	0.7842	78.42%
Androgen receptor binding	+	0.6215	62.15%
Thyroid receptor binding	-	0.5204	52.04%
Glucocorticoid receptor binding	+	0.5998	59.98%
Aromatase binding	-	0.6327	63.27%
PPAR gamma	-	0.5261	52.61%
Honey bee toxicity	-	0.8006	80.06%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9250	92.50%

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	94.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.53%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.10%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.36%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.38%	94.73%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 85114347
• LOTUS: LTS0166752
• wikiData: Q105223123