Macrosphelide E

Details

• Internal ID: 4c3ef629-1016-47a5-a8af-7abcb8634dd6
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4R,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
• InChI: InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+/t9-,10+,11+,12-,13-/m1/s1
• InChI Key: MJMMUATWVTYSFD-HUYHEJHWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₈
• Molecular Weight: 342.34 g/mol
• Exact Mass: 342.13146766 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (4R,7E,9R,10S,13E,15R,16S)-9,15-Dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
• RefChem:925152
• SCHEMBL5634170

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8231	82.31%
Caco-2	-	0.5165	51.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6237	62.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9121	91.21%
P-glycoprotein inhibitior	-	0.7514	75.14%
P-glycoprotein substrate	-	0.8859	88.59%
CYP3A4 substrate	-	0.5780	57.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8895	88.95%
CYP3A4 inhibition	-	0.9081	90.81%
CYP2C9 inhibition	-	0.9407	94.07%
CYP2C19 inhibition	-	0.9481	94.81%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.9437	94.37%
CYP2C8 inhibition	-	0.9852	98.52%
CYP inhibitory promiscuity	-	0.9872	98.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8086	80.86%
Carcinogenicity (trinary)	Non-required	0.4863	48.63%
Eye corrosion	-	0.9241	92.41%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.6819	68.19%
Skin corrosion	-	0.8929	89.29%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5534	55.34%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	-	0.7901	79.01%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5474	54.74%
Estrogen receptor binding	-	0.5783	57.83%
Androgen receptor binding	-	0.7317	73.17%
Thyroid receptor binding	-	0.6712	67.12%
Glucocorticoid receptor binding	+	0.5492	54.92%
Aromatase binding	-	0.6657	66.57%
PPAR gamma	-	0.6872	68.72%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.6880	68.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.83%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.79%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.48%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.75%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.44%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.97%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.09%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9974635
• LOTUS: LTS0059309
• wikiData: Q105165504