[(3S,3aS,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] hydrogen sulfate

Details

• Internal ID: 363e2a91-1868-42da-82bc-d06db13835b8
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: [(3S,3aS,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] hydrogen sulfate
• InChI: InChI=1S/C15H18O7S/c1-6-4-9(16)11-7(2)5-10(22-23(18,19)20)13-8(3)15(17)21-14(13)12(6)11/h4,8,10,12-14H,5H2,1-3H3,(H,18,19,20)/t8-,10-,12-,13+,14+/m0/s1
• InChI Key: WJDJGSFANBTCOF-XUNJKSNWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₇S
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.07732408 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8902	89.02%
Caco-2	-	0.5206	52.06%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3621	36.21%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7684	76.84%
P-glycoprotein inhibitior	-	0.8200	82.00%
P-glycoprotein substrate	-	0.7335	73.35%
CYP3A4 substrate	+	0.5590	55.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.8131	81.31%
CYP2C9 inhibition	-	0.7535	75.35%
CYP2C19 inhibition	-	0.7195	71.95%
CYP2D6 inhibition	-	0.8763	87.63%
CYP1A2 inhibition	-	0.6688	66.88%
CYP2C8 inhibition	-	0.8634	86.34%
CYP inhibitory promiscuity	-	0.8706	87.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5261	52.61%
Eye corrosion	-	0.9553	95.53%
Eye irritation	-	0.7977	79.77%
Skin irritation	-	0.7481	74.81%
Skin corrosion	-	0.8767	87.67%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6124	61.24%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6745	67.45%
skin sensitisation	-	0.8173	81.73%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5512	55.12%
Acute Oral Toxicity (c)	III	0.5352	53.52%
Estrogen receptor binding	-	0.6401	64.01%
Androgen receptor binding	+	0.6889	68.89%
Thyroid receptor binding	-	0.6698	66.98%
Glucocorticoid receptor binding	-	0.6358	63.58%
Aromatase binding	-	0.8672	86.72%
PPAR gamma	-	0.6976	69.76%
Honey bee toxicity	-	0.7670	76.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5350	53.50%
Fish aquatic toxicity	+	0.9812	98.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.07%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.83%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.78%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.23%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.05%	99.23%
CHEMBL4072	P07858	Cathepsin B	84.95%	93.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.69%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.59%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137333796
• LOTUS: LTS0250481
• wikiData: Q105306691