Spiroapplanatumine N

Details

• Internal ID: 476d2344-a727-4a5a-9b35-6c6d9acd2ffd
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (1'R,2R,3'S)-5-hydroxy-3-oxo-3'-(3-oxoprop-1-en-2-yl)spiro[1-benzofuran-2,2'-cyclopentane]-1'-carboxylic acid
• InChI: InChI=1S/C16H14O6/c1-8(7-17)11-3-4-12(15(20)21)16(11)14(19)10-6-9(18)2-5-13(10)22-16/h2,5-7,11-12,18H,1,3-4H2,(H,20,21)/t11-,12-,16+/m0/s1
• InChI Key: DINWVVGAULGGQI-MQIPJXDCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	-	0.7826	78.26%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8026	80.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8691	86.91%
OATP1B3 inhibitior	+	0.9033	90.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.9521	95.21%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	-	0.8204	82.04%
CYP3A4 substrate	+	0.5185	51.85%
CYP2C9 substrate	-	0.5879	58.79%
CYP2D6 substrate	-	0.8335	83.35%
CYP3A4 inhibition	-	0.8549	85.49%
CYP2C9 inhibition	+	0.5260	52.60%
CYP2C19 inhibition	-	0.6144	61.44%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	-	0.5293	52.93%
CYP2C8 inhibition	+	0.5627	56.27%
CYP inhibitory promiscuity	-	0.8033	80.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.4702	47.02%
Eye corrosion	-	0.9437	94.37%
Eye irritation	-	0.5933	59.33%
Skin irritation	-	0.6034	60.34%
Skin corrosion	-	0.8856	88.56%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7959	79.59%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6299	62.99%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.3861	38.61%
Estrogen receptor binding	+	0.6953	69.53%
Androgen receptor binding	+	0.6906	69.06%
Thyroid receptor binding	-	0.5442	54.42%
Glucocorticoid receptor binding	+	0.6136	61.36%
Aromatase binding	-	0.5950	59.50%
PPAR gamma	+	0.6380	63.80%
Honey bee toxicity	-	0.9214	92.14%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9750	97.50%

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	98.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.75%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.98%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.68%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.95%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.93%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.68%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.61%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	81.05%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.96%	94.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.47%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589644
• LOTUS: LTS0270686
• wikiData: Q104981523