(1S,3R,4S,7R,9S,10S,14R)-14-hydroxy-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one

Details

• Internal ID: 5709fdec-6abf-4d03-abbe-8002933f0dac
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,3R,4S,7R,9S,10S,14R)-14-hydroxy-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
• InChI: InChI=1S/C15H24O4/c1-8-6-12-10(9(2)13(16)19-12)7-15(3)11(8)4-5-18-14(15)17/h8-12,14,17H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,14+,15-/m0/s1
• InChI Key: JWQGNNSPQSNVHW-VMAPVDEUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.96
• 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	+	0.9586	95.86%
Caco-2	+	0.7021	70.21%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7746	77.46%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9028	90.28%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6102	61.02%
BSEP inhibitior	-	0.9220	92.20%
P-glycoprotein inhibitior	-	0.9192	91.92%
P-glycoprotein substrate	-	0.7133	71.33%
CYP3A4 substrate	+	0.6540	65.40%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.9190	91.90%
CYP2C9 inhibition	-	0.8924	89.24%
CYP2C19 inhibition	-	0.9164	91.64%
CYP2D6 inhibition	-	0.9600	96.00%
CYP1A2 inhibition	-	0.7826	78.26%
CYP2C8 inhibition	-	0.8675	86.75%
CYP inhibitory promiscuity	-	0.9838	98.38%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6840	68.40%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9303	93.03%
Skin irritation	-	0.6626	66.26%
Skin corrosion	-	0.9028	90.28%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6998	69.98%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	-	0.8935	89.35%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4653	46.53%
Acute Oral Toxicity (c)	III	0.5282	52.82%
Estrogen receptor binding	+	0.6811	68.11%
Androgen receptor binding	+	0.5298	52.98%
Thyroid receptor binding	+	0.6126	61.26%
Glucocorticoid receptor binding	+	0.6187	61.87%
Aromatase binding	-	0.5806	58.06%
PPAR gamma	-	0.6545	65.45%
Honey bee toxicity	-	0.7585	75.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9132	91.32%

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	96.61%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.64%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.21%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.87%	94.80%
CHEMBL1871	P10275	Androgen Receptor	85.79%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.74%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.21%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.88%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.59%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.18%	96.77%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.75%	85.11%

Plants that contains it

• Hymenoxys robusta

Cross-Links

• PubChem: 56840154
• LOTUS: LTS0066839
• wikiData: Q105136294