6,10-Dihydroxy-15-methyl-8,16-dioxatricyclo[7.7.1.02,7]heptadec-2(7)-en-3-one

Details

• Internal ID: 280e0b4b-9da3-4ac6-b8b8-d06d2b918541
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 6,10-dihydroxy-15-methyl-8,16-dioxatricyclo[7.7.1.02,7]heptadec-2(7)-en-3-one
• SMILES (Canonical): CC1CCCCC(C2CC(O1)C3=C(O2)C(CCC3=O)O)O
• SMILES (Isomeric): CC1CCCCC(C2CC(O1)C3=C(O2)C(CCC3=O)O)O
• InChI: InChI=1S/C16H24O5/c1-9-4-2-3-5-10(17)13-8-14(20-9)15-11(18)6-7-12(19)16(15)21-13/h9-10,12-14,17,19H,2-8H2,1H3
• InChI Key: PIEPQYGMNJGUKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.5979	59.79%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7546	75.46%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7687	76.87%
BSEP inhibitior	-	0.9365	93.65%
P-glycoprotein inhibitior	-	0.8447	84.47%
P-glycoprotein substrate	-	0.8507	85.07%
CYP3A4 substrate	+	0.5271	52.71%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.8112	81.12%
CYP2C9 inhibition	-	0.9184	91.84%
CYP2C19 inhibition	-	0.8565	85.65%
CYP2D6 inhibition	-	0.8819	88.19%
CYP1A2 inhibition	-	0.5976	59.76%
CYP2C8 inhibition	-	0.9387	93.87%
CYP inhibitory promiscuity	-	0.9339	93.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5636	56.36%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.5790	57.90%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7341	73.41%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	-	0.7948	79.48%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4930	49.30%
Acute Oral Toxicity (c)	III	0.4264	42.64%
Estrogen receptor binding	+	0.5879	58.79%
Androgen receptor binding	-	0.5234	52.34%
Thyroid receptor binding	+	0.6184	61.84%
Glucocorticoid receptor binding	+	0.7113	71.13%
Aromatase binding	-	0.8190	81.90%
PPAR gamma	-	0.5795	57.95%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8896	88.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.33%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.34%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.94%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.38%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.31%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.17%	92.94%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.97%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.99%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.42%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.88%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162877380
• LOTUS: LTS0038308
• wikiData: Q104194809