2-Hydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione

Details

• Internal ID: 4cd28d7d-60e3-4107-8d6f-9737750dca8d
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-hydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
• InChI: InChI=1S/C20H26O7/c1-9-6-10(2)15(23)14-17-20(27-18(14)25)7-11(8-21)19(3,26-17)16(24)12(20)4-5-13(9)22/h9-12,16,21,24H,4-8H2,1-3H3
• InChI Key: ZTMDLJADCRURSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.16785316 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9597	95.97%
Caco-2	+	0.5653	56.53%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8829	88.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9109	91.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5980	59.80%
BSEP inhibitior	-	0.6582	65.82%
P-glycoprotein inhibitior	-	0.7948	79.48%
P-glycoprotein substrate	-	0.6886	68.86%
CYP3A4 substrate	+	0.6459	64.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.7093	70.93%
CYP2C9 inhibition	-	0.9263	92.63%
CYP2C19 inhibition	-	0.9569	95.69%
CYP2D6 inhibition	-	0.9620	96.20%
CYP1A2 inhibition	-	0.8762	87.62%
CYP2C8 inhibition	-	0.6866	68.66%
CYP inhibitory promiscuity	-	0.9219	92.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5751	57.51%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9473	94.73%
Skin irritation	+	0.6873	68.73%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6676	66.76%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.9327	93.27%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5648	56.48%
Acute Oral Toxicity (c)	III	0.6825	68.25%
Estrogen receptor binding	+	0.7974	79.74%
Androgen receptor binding	+	0.6817	68.17%
Thyroid receptor binding	-	0.5449	54.49%
Glucocorticoid receptor binding	+	0.8031	80.31%
Aromatase binding	+	0.5682	56.82%
PPAR gamma	+	0.5380	53.80%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9768	97.68%

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	97.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.57%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.75%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.08%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.05%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL3045	P05771	Protein kinase C beta	82.27%	97.63%
CHEMBL226	P30542	Adenosine A1 receptor	81.97%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.66%	96.61%
CHEMBL299	P17252	Protein kinase C alpha	81.66%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.50%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	80.49%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815898
• LOTUS: LTS0228878
• wikiData: Q104202773