Schindilactone E

Details

• Internal ID: bb84ab20-c5a0-48fa-989e-9401b0812464
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
• InChI: InChI=1S/C30H38O11/c1-12-17-20-19(13(2)23(35)37-20)39-30-22(34)18-14(31)9-15-24(3,4)40-29(36)10-16(32)38-28(15,29)11-27(18,41-30)8-7-25(5,21(12)33)26(17,30)6/h12-15,17-20,31,36H,7-11H2,1-6H3/t12-,13+,14+,15+,17-,18+,19-,20-,25-,26+,27+,28-,29-,30-/m1/s1
• InChI Key: AQMGMOINJHLIQR-WPRAQEIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₁
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24141202 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL1171985

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9204	92.04%
Caco-2	-	0.7653	76.53%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7533	75.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	+	0.8380	83.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	+	0.9415	94.15%
P-glycoprotein inhibitior	+	0.6956	69.56%
P-glycoprotein substrate	+	0.5573	55.73%
CYP3A4 substrate	+	0.7180	71.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.8515	85.15%
CYP2C9 inhibition	-	0.8870	88.70%
CYP2C19 inhibition	-	0.8810	88.10%
CYP2D6 inhibition	-	0.9665	96.65%
CYP1A2 inhibition	-	0.7952	79.52%
CYP2C8 inhibition	+	0.4940	49.40%
CYP inhibitory promiscuity	-	0.9915	99.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6044	60.44%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.5414	54.14%
Skin corrosion	-	0.8195	81.95%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5558	55.58%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6495	64.95%
skin sensitisation	-	0.8600	86.00%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6925	69.25%
Acute Oral Toxicity (c)	I	0.3856	38.56%
Estrogen receptor binding	+	0.7401	74.01%
Androgen receptor binding	+	0.7644	76.44%
Thyroid receptor binding	+	0.5563	55.63%
Glucocorticoid receptor binding	+	0.7015	70.15%
Aromatase binding	+	0.7584	75.84%
PPAR gamma	+	0.6868	68.68%
Honey bee toxicity	-	0.6702	67.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9225	92.25%

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	97.03%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.67%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.88%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.84%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.64%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.92%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.85%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.72%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.57%	90.08%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	80.17%	92.67%

Plants that contains it

• Schisandra arisanensis

Cross-Links

• PubChem: 49799383
• LOTUS: LTS0150322
• wikiData: Q104916930