1,5-Dihydroxy-13-methyl-14-propan-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one

Details

• Internal ID: 593a7bf5-cb79-48cd-953a-b5b8afaf63f4
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 1,5-dihydroxy-13-methyl-14-propan-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one
• InChI: InChI=1S/C15H20O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h5-11,17-18H,4H2,1-3H3
• InChI Key: OHFYMBAVFZNQTM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.31 g/mol
• Exact Mass: 296.12598835 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.54
• H-Bond Acceptor: 6
• 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	+	0.8624	86.24%
Caco-2	-	0.6570	65.70%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5472	54.72%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8737	87.37%
P-glycoprotein inhibitior	-	0.8129	81.29%
P-glycoprotein substrate	-	0.6533	65.33%
CYP3A4 substrate	+	0.5689	56.89%
CYP2C9 substrate	-	0.6170	61.70%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.8463	84.63%
CYP2C9 inhibition	-	0.8971	89.71%
CYP2C19 inhibition	-	0.8956	89.56%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8656	86.56%
CYP2C8 inhibition	-	0.9368	93.68%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5778	57.78%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9705	97.05%
Skin irritation	-	0.6968	69.68%
Skin corrosion	-	0.8995	89.95%
Ames mutagenesis	+	0.5163	51.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8166	81.66%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6676	66.76%
skin sensitisation	-	0.8144	81.44%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6923	69.23%
Acute Oral Toxicity (c)	III	0.3902	39.02%
Estrogen receptor binding	+	0.8356	83.56%
Androgen receptor binding	+	0.6265	62.65%
Thyroid receptor binding	+	0.7084	70.84%
Glucocorticoid receptor binding	-	0.5420	54.20%
Aromatase binding	-	0.5534	55.34%
PPAR gamma	+	0.7361	73.61%
Honey bee toxicity	-	0.8070	80.70%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.3793	37.93%

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	92.67%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.45%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.64%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.37%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.46%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.33%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.36%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%

Plants that contains it

• Coriaria japonica
• Dendrophthoe falcata

Cross-Links

• PubChem: 73834164
• LOTUS: LTS0233840
• wikiData: Q104950948