Sargassopenilline E

Details

• Internal ID: 189c3d25-2846-44c4-abde-ac64cc5c7e1f
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: (3R,4'S,6R,6'S,7R)-4',6,7-trihydroxy-6',7-dimethylspiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-8-one
• InChI: InChI=1S/C15H22O6/c1-8-3-10(16)6-15(21-8)5-9-4-12(17)14(2,19)13(18)11(9)7-20-15/h8,10,12,16-17,19H,3-7H2,1-2H3/t8-,10-,12+,14+,15+/m0/s1
• InChI Key: WSMRVKVOISZOIC-JIMHZFRISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.04
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• (3R,4'S,6R,6'S,7R)-4',6,7-trihydroxy-6',7-dimethylspiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-8-one
• (3R,4'S,6R,6'S,7R)-4',6,7-trihydroxy-6',7-dimethylspiro(1,4,5,6-tetrahydroisochromene-3,2'-oxane)-8-one
• RefChem:181420
• Sargabetaopenilline E
• CHEBI:209964

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9557	95.57%
Caco-2	-	0.5197	51.97%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8292	82.92%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5734	57.34%
P-glycoprotein inhibitior	-	0.9332	93.32%
P-glycoprotein substrate	-	0.6538	65.38%
CYP3A4 substrate	+	0.6342	63.42%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	-	0.8539	85.39%
CYP3A4 inhibition	-	0.8880	88.80%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.9197	91.97%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.8447	84.47%
CYP2C8 inhibition	-	0.8736	87.36%
CYP inhibitory promiscuity	-	0.9796	97.96%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5609	56.09%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9227	92.27%
Skin irritation	-	0.5404	54.04%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7004	70.04%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5542	55.42%
skin sensitisation	-	0.8500	85.00%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6694	66.94%
Acute Oral Toxicity (c)	III	0.4155	41.55%
Estrogen receptor binding	+	0.8841	88.41%
Androgen receptor binding	-	0.5242	52.42%
Thyroid receptor binding	+	0.6929	69.29%
Glucocorticoid receptor binding	+	0.8264	82.64%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	+	0.7454	74.54%
Honey bee toxicity	-	0.7156	71.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9759	97.59%

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	97.55%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.25%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.57%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.06%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.06%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.90%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.24%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.06%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.72%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585779
• LOTUS: LTS0094827
• wikiData: Q77491511