[(2R,14Z,20Z)-1-sulfooxytricosa-14,20-dien-3,5,10,12,22-pentayn-2-yl] hydrogen sulfate

Details

• Internal ID: 10dcf133-405d-476a-8270-0b7aa8e4d498
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
• IUPAC Name: [(2R,14Z,20Z)-1-sulfooxytricosa-14,20-dien-3,5,10,12,22-pentayn-2-yl] hydrogen sulfate
• InChI: InChI=1S/C23H24O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(31-33(27,28)29)22-30-32(24,25)26/h1,3-4,9-10,23H,5-8,15-17,22H2,(H,24,25,26)(H,27,28,29)/b4-3-,10-9-/t23-/m1/s1
• InChI Key: GQUYGXMGQSYNKX-BZEHIAJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₈S₂
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.09126007 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5890	58.90%
Caco-2	-	0.8378	83.78%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6513	65.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5410	54.10%
P-glycoprotein inhibitior	+	0.6144	61.44%
P-glycoprotein substrate	-	0.7188	71.88%
CYP3A4 substrate	+	0.5809	58.09%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.7980	79.80%
CYP3A4 inhibition	-	0.9776	97.76%
CYP2C9 inhibition	-	0.8016	80.16%
CYP2C19 inhibition	-	0.7880	78.80%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.7941	79.41%
CYP2C8 inhibition	-	0.7231	72.31%
CYP inhibitory promiscuity	-	0.8557	85.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5505	55.05%
Carcinogenicity (trinary)	Non-required	0.6183	61.83%
Eye corrosion	-	0.7988	79.88%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.6916	69.16%
Skin corrosion	-	0.5801	58.01%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7442	74.42%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5668	56.68%
skin sensitisation	-	0.6243	62.43%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6544	65.44%
Acute Oral Toxicity (c)	III	0.6783	67.83%
Estrogen receptor binding	+	0.8205	82.05%
Androgen receptor binding	+	0.6942	69.42%
Thyroid receptor binding	+	0.5496	54.96%
Glucocorticoid receptor binding	+	0.6592	65.92%
Aromatase binding	+	0.5177	51.77%
PPAR gamma	+	0.6645	66.45%
Honey bee toxicity	-	0.7196	71.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8478	84.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.66%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.32%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.89%	96.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.53%	99.17%

Plants that contains it

• Corydalis turtschaninovii

Cross-Links

• PubChem: 5470011
• NPASS: NPC59396
• LOTUS: LTS0045306
• wikiData: Q105015586