Paraphaeosphaeride A

Details

• Internal ID: a205ab52-a066-4c04-84a2-e283e1672496
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (1S,4S,5S)-5-hydroxy-5-methyl-6,8-dioxo-4-pentyl-3-oxa-12-thia-9-azatricyclo[7.4.0.02,7]trideca-2(7),10-diene-10-carboxylic acid
• InChI: InChI=1S/C17H21NO6S/c1-3-4-5-6-11-17(2,23)14(19)12-13(24-11)9-7-25-8-10(16(21)22)18(9)15(12)20/h8-9,11,23H,3-7H2,1-2H3,(H,21,22)/t9-,11+,17+/m1/s1
• InChI Key: GLOXYNJNKIDEIR-NVTQBHAOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁NO₆S
• Molecular Weight: 367.40 g/mol
• Exact Mass: 367.10895856 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9237	92.37%
Caco-2	-	0.5704	57.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6743	67.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7926	79.26%
BSEP inhibitior	-	0.8715	87.15%
P-glycoprotein inhibitior	-	0.8257	82.57%
P-glycoprotein substrate	-	0.6331	63.31%
CYP3A4 substrate	+	0.5853	58.53%
CYP2C9 substrate	-	0.5931	59.31%
CYP2D6 substrate	-	0.8942	89.42%
CYP3A4 inhibition	-	0.8269	82.69%
CYP2C9 inhibition	-	0.8086	80.86%
CYP2C19 inhibition	-	0.7741	77.41%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	-	0.7902	79.02%
CYP2C8 inhibition	-	0.7236	72.36%
CYP inhibitory promiscuity	-	0.6545	65.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4436	44.36%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9594	95.94%
Skin irritation	-	0.7247	72.47%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7203	72.03%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6412	64.12%
skin sensitisation	-	0.8433	84.33%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5664	56.64%
Acute Oral Toxicity (c)	III	0.5936	59.36%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	+	0.6385	63.85%
Thyroid receptor binding	-	0.5411	54.11%
Glucocorticoid receptor binding	+	0.6653	66.53%
Aromatase binding	-	0.5583	55.83%
PPAR gamma	+	0.8367	83.67%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9531	95.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.21%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.15%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.10%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.63%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.08%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.91%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.33%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.91%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.73%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	80.22%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122228020
• LOTUS: LTS0003859
• wikiData: Q77562629