2,6-Dihydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-10,12-dione

Details

• Internal ID: 7f9c670f-0a57-49a1-b3b1-28bcaf6217d1
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2,6-dihydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-10,12-dione
• InChI: InChI=1S/C19H24O6/c1-9-4-6-13(21)14-16-19(25-17(14)23)8-10(2)18(3,24-16)15(22)11(19)5-7-12(9)20/h5,7,9-12,15,20,22H,4,6,8H2,1-3H3
• InChI Key: CDXKGPDOCVNEGD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 6
• 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	+	0.9734	97.34%
Caco-2	+	0.5820	58.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8151	81.51%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.8904	89.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7092	70.92%
BSEP inhibitior	-	0.7185	71.85%
P-glycoprotein inhibitior	-	0.7900	79.00%
P-glycoprotein substrate	-	0.7443	74.43%
CYP3A4 substrate	+	0.6477	64.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.8371	83.71%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.9342	93.42%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.7132	71.32%
CYP2C8 inhibition	-	0.7423	74.23%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5148	51.48%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9676	96.76%
Skin irritation	+	0.5763	57.63%
Skin corrosion	-	0.8164	81.64%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8014	80.14%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8112	81.12%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5791	57.91%
Acute Oral Toxicity (c)	I	0.3876	38.76%
Estrogen receptor binding	+	0.7794	77.94%
Androgen receptor binding	+	0.5899	58.99%
Thyroid receptor binding	+	0.5674	56.74%
Glucocorticoid receptor binding	+	0.6499	64.99%
Aromatase binding	-	0.5558	55.58%
PPAR gamma	+	0.5917	59.17%
Honey bee toxicity	-	0.8246	82.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9396	93.96%

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	96.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.02%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.79%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.83%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.12%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.04%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.94%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.20%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.26%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75575943
• LOTUS: LTS0221565
• wikiData: Q103817640