(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9-diene-6,11-dione

Details

• Internal ID: 78e24e76-d64f-43ea-a1df-f72d1988da4b
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9-diene-6,11-dione
• InChI: InChI=1S/C15H18O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h6-7,10,12,18H,4-5H2,1-3H3/t6-,7+,10?,12?/m0/s1
• InChI Key: ABSYESMKHWKFKZ-RUKNTYHSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 4
• 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	+	0.9698	96.98%
Caco-2	+	0.6831	68.31%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7697	76.97%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6843	68.43%
P-glycoprotein inhibitior	-	0.8509	85.09%
P-glycoprotein substrate	-	0.8173	81.73%
CYP3A4 substrate	+	0.5144	51.44%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	-	0.7847	78.47%
CYP2C9 inhibition	-	0.8060	80.60%
CYP2C19 inhibition	-	0.8020	80.20%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.6222	62.22%
CYP2C8 inhibition	-	0.8999	89.99%
CYP inhibitory promiscuity	-	0.8885	88.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5946	59.46%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.5761	57.61%
Skin irritation	-	0.6036	60.36%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8047	80.47%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8134	81.34%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6389	63.89%
Acute Oral Toxicity (c)	III	0.4494	44.94%
Estrogen receptor binding	-	0.5180	51.80%
Androgen receptor binding	+	0.6397	63.97%
Thyroid receptor binding	+	0.5210	52.10%
Glucocorticoid receptor binding	+	0.6013	60.13%
Aromatase binding	-	0.8640	86.40%
PPAR gamma	-	0.7868	78.68%
Honey bee toxicity	-	0.8433	84.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9043	90.43%

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	91.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.77%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.12%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.23%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.77%	99.23%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 44560884
• LOTUS: LTS0011199
• wikiData: Q104908817