16-Hydroxy-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,13-diene-3,8-dione

Details

• Internal ID: 6c3c62e3-a9d9-4dc9-8617-452af31051ac
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 16-hydroxy-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,13-diene-3,8-dione
• InChI: InChI=1S/C15H16O6/c1-6-5-15-10(7(2)13(17)21-15)12-11(16)8(14(18)19-12)3-4-9(6)20-15/h5,8-9,11-12,16H,3-4H2,1-2H3
• InChI Key: OCGYLDMOMJPICI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.60
• 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	+	0.9577	95.77%
Caco-2	+	0.7005	70.05%
Blood Brain Barrier	+	0.6605	66.05%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8117	81.17%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.8790	87.90%
P-glycoprotein inhibitior	-	0.8819	88.19%
P-glycoprotein substrate	-	0.7678	76.78%
CYP3A4 substrate	+	0.6123	61.23%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.8716	87.16%
CYP2C9 inhibition	-	0.8531	85.31%
CYP2C19 inhibition	-	0.8970	89.70%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.5567	55.67%
CYP2C8 inhibition	-	0.6120	61.20%
CYP inhibitory promiscuity	-	0.9571	95.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4457	44.57%
Eye corrosion	-	0.9620	96.20%
Eye irritation	-	0.9069	90.69%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.6974	69.74%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6512	65.12%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5084	50.84%
skin sensitisation	-	0.8146	81.46%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7023	70.23%
Acute Oral Toxicity (c)	III	0.3819	38.19%
Estrogen receptor binding	-	0.6005	60.05%
Androgen receptor binding	+	0.6143	61.43%
Thyroid receptor binding	+	0.5216	52.16%
Glucocorticoid receptor binding	-	0.4763	47.63%
Aromatase binding	-	0.6975	69.75%
PPAR gamma	-	0.6326	63.26%
Honey bee toxicity	-	0.8878	88.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8191	81.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.60%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.01%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.06%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.38%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.13%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.91%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.52%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%

Plants that contains it

• Neolitsea aciculata

Cross-Links

• PubChem: 163047286
• LOTUS: LTS0053762
• wikiData: Q105189363