shizukanolide E

Details

• Internal ID: ff70d7c6-baae-4cb4-b02f-429155a08e2b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,9R,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
• InChI: InChI=1S/C15H18O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h5,9-10,12,16,18H,3-4,6H2,1-2H3/t9-,10+,12-,14+,15-/m1/s1
• InChI Key: KZYJSWYAVVKDPR-UCTJBKIYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 4
• 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	+	0.9790	97.90%
Caco-2	+	0.6018	60.18%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8247	82.47%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7425	74.25%
P-glycoprotein inhibitior	-	0.9493	94.93%
P-glycoprotein substrate	-	0.8712	87.12%
CYP3A4 substrate	+	0.5859	58.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8879	88.79%
CYP3A4 inhibition	-	0.7125	71.25%
CYP2C9 inhibition	-	0.8695	86.95%
CYP2C19 inhibition	-	0.8616	86.16%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.8178	81.78%
CYP2C8 inhibition	-	0.8760	87.60%
CYP inhibitory promiscuity	-	0.8467	84.67%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5519	55.19%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9806	98.06%
Skin irritation	-	0.5543	55.43%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4827	48.27%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5402	54.02%
skin sensitisation	-	0.8447	84.47%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5511	55.11%
Acute Oral Toxicity (c)	III	0.5404	54.04%
Estrogen receptor binding	+	0.6948	69.48%
Androgen receptor binding	+	0.6152	61.52%
Thyroid receptor binding	+	0.5669	56.69%
Glucocorticoid receptor binding	-	0.5498	54.98%
Aromatase binding	-	0.6355	63.55%
PPAR gamma	+	0.5343	53.43%
Honey bee toxicity	-	0.8606	86.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9752	97.52%

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	95.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.80%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.73%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.92%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	83.26%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.78%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.95%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.92%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%

Plants that contains it

• Chloranthus serratus

Cross-Links

• PubChem: 102441214
• LOTUS: LTS0153862
• wikiData: Q105148507