Saturnispol H

Details

• Internal ID: 64b932d8-7e02-407c-8f23-4ada2a9391bb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-hydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-3-methylpyran-2-one
• InChI: InChI=1S/C11H12O4/c1-8-10(13)7-9(15-11(8)14)5-3-2-4-6-12/h2-5,7,12-13H,6H2,1H3/b4-2+,5-3+
• InChI Key: WFMDIXFEJCSMIL-ZUVMSYQZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9533	95.33%
Caco-2	+	0.8664	86.64%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8548	85.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9738	97.38%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7887	78.87%
P-glycoprotein inhibitior	-	0.9646	96.46%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.5753	57.53%
CYP2C9 substrate	+	0.6251	62.51%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.7575	75.75%
CYP2C9 inhibition	-	0.8272	82.72%
CYP2C19 inhibition	-	0.7610	76.10%
CYP2D6 inhibition	-	0.9636	96.36%
CYP1A2 inhibition	-	0.8986	89.86%
CYP2C8 inhibition	-	0.8508	85.08%
CYP inhibitory promiscuity	-	0.6349	63.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8341	83.41%
Carcinogenicity (trinary)	Non-required	0.7488	74.88%
Eye corrosion	-	0.9441	94.41%
Eye irritation	-	0.6204	62.04%
Skin irritation	-	0.5169	51.69%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7913	79.13%
Micronuclear	+	0.5474	54.74%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5709	57.09%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.6028	60.28%
Estrogen receptor binding	+	0.6209	62.09%
Androgen receptor binding	-	0.5149	51.49%
Thyroid receptor binding	-	0.5770	57.70%
Glucocorticoid receptor binding	+	0.6703	67.03%
Aromatase binding	+	0.6939	69.39%
PPAR gamma	+	0.8617	86.17%
Honey bee toxicity	-	0.9658	96.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8258	82.58%

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	95.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.50%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.67%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.14%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.33%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590665
• LOTUS: LTS0237924
• wikiData: Q105304019