Spiroapplanatumine I

Details

• Internal ID: 2f383dda-ab3d-4634-88bb-c2fcd87642e3
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: methyl (1'R,2S)-4'-formyl-5-hydroxy-3-oxospiro[1-benzofuran-2,2'-cyclohept-4-ene]-1'-carboxylate
• InChI: InChI=1S/C17H16O6/c1-22-16(21)13-4-2-3-10(9-18)8-17(13)15(20)12-7-11(19)5-6-14(12)23-17/h3,5-7,9,13,19H,2,4,8H2,1H3/t13-,17-/m0/s1
• InChI Key: SDFJPBYTEBEOLV-GUYCJALGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	-	0.5877	58.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8282	82.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7800	78.00%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8268	82.68%
P-glycoprotein inhibitior	-	0.8783	87.83%
P-glycoprotein substrate	-	0.6251	62.51%
CYP3A4 substrate	+	0.6330	63.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	-	0.7405	74.05%
CYP2C9 inhibition	-	0.7599	75.99%
CYP2C19 inhibition	-	0.5889	58.89%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	+	0.5363	53.63%
CYP2C8 inhibition	+	0.6501	65.01%
CYP inhibitory promiscuity	-	0.8506	85.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.4440	44.40%
Eye corrosion	-	0.9679	96.79%
Eye irritation	-	0.9375	93.75%
Skin irritation	-	0.7359	73.59%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7395	73.95%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7749	77.49%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8077	80.77%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.8967	89.67%
Acute Oral Toxicity (c)	II	0.3501	35.01%
Estrogen receptor binding	+	0.7876	78.76%
Androgen receptor binding	+	0.6854	68.54%
Thyroid receptor binding	-	0.5900	59.00%
Glucocorticoid receptor binding	+	0.6357	63.57%
Aromatase binding	-	0.5981	59.81%
PPAR gamma	+	0.5544	55.44%
Honey bee toxicity	-	0.8287	82.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9609	96.09%

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	99.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.15%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.47%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	91.57%	89.67%
CHEMBL4208	P20618	Proteasome component C5	90.35%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.81%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.74%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.02%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.84%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.68%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.37%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.35%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.52%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589649
• LOTUS: LTS0006505
• wikiData: Q105250606