Spiroapplanatumine Q

Details

• Internal ID: 2dc50dc1-4e5e-4977-a4b0-5b140c0ce340
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: methyl (1'R,2R,3'S)-3',5-dihydroxy-3-oxospiro[1-benzofuran-2,2'-cyclopentane]-1'-carboxylate
• InChI: InChI=1S/C14H14O6/c1-19-13(18)9-3-5-11(16)14(9)12(17)8-6-7(15)2-4-10(8)20-14/h2,4,6,9,11,15-16H,3,5H2,1H3/t9-,11-,14+/m0/s1
• InChI Key: ZMCAVMNYYSRICG-NURSFMCSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₆
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	+	0.6004	60.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7668	76.68%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.9147	91.47%
P-glycoprotein inhibitior	-	0.9239	92.39%
P-glycoprotein substrate	-	0.5566	55.66%
CYP3A4 substrate	+	0.6289	62.89%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7650	76.50%
CYP3A4 inhibition	-	0.8687	86.87%
CYP2C9 inhibition	-	0.8074	80.74%
CYP2C19 inhibition	-	0.8075	80.75%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.6150	61.50%
CYP2C8 inhibition	+	0.4781	47.81%
CYP inhibitory promiscuity	-	0.9467	94.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.3936	39.36%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.7931	79.31%
Skin irritation	-	0.7066	70.66%
Skin corrosion	-	0.8516	85.16%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7249	72.49%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6304	63.04%
Acute Oral Toxicity (c)	III	0.4236	42.36%
Estrogen receptor binding	+	0.7449	74.49%
Androgen receptor binding	+	0.6212	62.12%
Thyroid receptor binding	+	0.6355	63.55%
Glucocorticoid receptor binding	+	0.7188	71.88%
Aromatase binding	-	0.6656	66.56%
PPAR gamma	+	0.6373	63.73%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4771	47.71%

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	99.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.55%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.84%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.82%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.37%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.17%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.91%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.01%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589647
• LOTUS: LTS0069426
• wikiData: Q105379334