Presaccharothriolide X

Details

• Internal ID: df5d20c3-d59e-439c-81b5-2bc7e2ddb40c
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2S,3R,4E,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-3,7,8,9-tetrahydro-2H-oxecine-6,10-dione
• InChI: InChI=1S/C19H24O6/c1-9-5-10(2)18(13-6-14(20)8-15(21)7-13)25-19(24)12(4)17(23)11(3)16(9)22/h5-8,10-12,17-18,20-21,23H,1-4H3/b9-5+/t10-,11-,12-,17-,18+/m1/s1
• InChI Key: RFQJAVYYIHIQAI-JXCSVPNJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9706	97.06%
Caco-2	+	0.5811	58.11%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7350	73.50%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8578	85.78%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6680	66.80%
P-glycoprotein inhibitior	-	0.7074	70.74%
P-glycoprotein substrate	-	0.8665	86.65%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8864	88.64%
CYP3A4 inhibition	-	0.7072	70.72%
CYP2C9 inhibition	-	0.5885	58.85%
CYP2C19 inhibition	-	0.7373	73.73%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	-	0.7493	74.93%
CYP2C8 inhibition	-	0.8170	81.70%
CYP inhibitory promiscuity	+	0.5279	52.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8336	83.36%
Carcinogenicity (trinary)	Danger	0.5450	54.50%
Eye corrosion	-	0.9714	97.14%
Eye irritation	-	0.8235	82.35%
Skin irritation	-	0.5136	51.36%
Skin corrosion	-	0.9356	93.56%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6464	64.64%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.7122	71.22%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4821	48.21%
Acute Oral Toxicity (c)	III	0.5090	50.90%
Estrogen receptor binding	-	0.5140	51.40%
Androgen receptor binding	+	0.5738	57.38%
Thyroid receptor binding	+	0.5220	52.20%
Glucocorticoid receptor binding	+	0.5578	55.78%
Aromatase binding	-	0.5576	55.76%
PPAR gamma	-	0.5586	55.86%
Honey bee toxicity	-	0.9055	90.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9818	98.18%

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	94.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.21%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.28%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.80%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.99%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.99%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.42%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591158
• LOTUS: LTS0171910
• wikiData: Q105235542