Spathullin A

Details

• Internal ID: c5e9bc44-24fb-4914-a16e-089c3df8b2f2
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives > Pyrrole carboxylic acids > Pyrrole 2-carboxylic acids
• IUPAC Name: 6,7-dihydroxy-5,10-dihydropyrrolo[1,2-b]isoquinoline-3-carboxylic acid
• InChI: InChI=1S/C13H11NO4/c15-11-4-1-7-5-8-2-3-10(13(17)18)14(8)6-9(7)12(11)16/h1-4,15-16H,5-6H2,(H,17,18)
• InChI Key: MOFOFKUUAFKEGG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁NO₄
• Molecular Weight: 245.23 g/mol
• Exact Mass: 245.06880783 g/mol
• Topological Polar Surface Area (TPSA): 82.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 4
• 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	+	0.8500	85.00%
Caco-2	-	0.8399	83.99%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6923	69.23%
OATP2B1 inhibitior	-	0.7077	70.77%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8634	86.34%
BSEP inhibitior	-	0.7287	72.87%
P-glycoprotein inhibitior	-	0.9631	96.31%
P-glycoprotein substrate	-	0.8791	87.91%
CYP3A4 substrate	-	0.6274	62.74%
CYP2C9 substrate	-	0.8104	81.04%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9007	90.07%
CYP2C19 inhibition	-	0.9044	90.44%
CYP2D6 inhibition	-	0.7644	76.44%
CYP1A2 inhibition	+	0.7374	73.74%
CYP2C8 inhibition	-	0.8253	82.53%
CYP inhibitory promiscuity	-	0.7664	76.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6017	60.17%
Eye corrosion	-	0.9920	99.20%
Eye irritation	+	0.5994	59.94%
Skin irritation	-	0.7602	76.02%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8486	84.86%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8521	85.21%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6467	64.67%
Acute Oral Toxicity (c)	III	0.4741	47.41%
Estrogen receptor binding	+	0.6568	65.68%
Androgen receptor binding	+	0.7280	72.80%
Thyroid receptor binding	+	0.5171	51.71%
Glucocorticoid receptor binding	+	0.8167	81.67%
Aromatase binding	-	0.6907	69.07%
PPAR gamma	+	0.8016	80.16%
Honey bee toxicity	-	0.9452	94.52%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8636	86.36%

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	93.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.55%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.20%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.08%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.66%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682672
• LOTUS: LTS0177043
• wikiData: Q105168873