Dhilirolide E

Details

• Internal ID: 630bffac-4184-47ef-92cd-f54dfbaf096e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,2S,11R,12R,14R,16R,17S)-11,16-dihydroxy-2,6,6,11,14,17-hexamethyl-20-methylidene-7,18-dioxapentacyclo[12.5.1.01,16.02,12.05,10]icosa-3,5(10)-diene-8,15,19-trione
• InChI: InChI=1S/C25H30O7/c1-12-21(5)11-16-22(6,24(12)19(28)31-13(2)25(24,30)18(21)27)9-8-14-15(23(16,7)29)10-17(26)32-20(14,3)4/h8-9,13,16,29-30H,1,10-11H2,2-7H3/t13-,16+,21+,22-,23-,24-,25+/m0/s1
• InChI Key: POGMGKCDTIOBIY-LSSXUPBUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₇
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.19915329 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 7
• 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	+	0.9793	97.93%
Caco-2	-	0.5567	55.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7508	75.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8463	84.63%
OATP1B3 inhibitior	-	0.2519	25.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6209	62.09%
P-glycoprotein inhibitior	-	0.5585	55.85%
P-glycoprotein substrate	-	0.6141	61.41%
CYP3A4 substrate	+	0.6507	65.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8764	87.64%
CYP3A4 inhibition	-	0.7421	74.21%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	-	0.8594	85.94%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.8193	81.93%
CYP2C8 inhibition	-	0.6569	65.69%
CYP inhibitory promiscuity	-	0.9059	90.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4622	46.22%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9176	91.76%
Skin irritation	-	0.5244	52.44%
Skin corrosion	-	0.8902	89.02%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4244	42.44%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7497	74.97%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6629	66.29%
Acute Oral Toxicity (c)	I	0.4173	41.73%
Estrogen receptor binding	+	0.6351	63.51%
Androgen receptor binding	+	0.7155	71.55%
Thyroid receptor binding	+	0.7648	76.48%
Glucocorticoid receptor binding	+	0.7643	76.43%
Aromatase binding	+	0.7684	76.84%
PPAR gamma	+	0.6362	63.62%
Honey bee toxicity	-	0.8265	82.65%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	92.48%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.19%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.02%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.97%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.01%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.82%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.79%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.78%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.09%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.69%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.65%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584487
• LOTUS: LTS0168674
• wikiData: Q77370134