Spiroapplanatumine J

Details

• Internal ID: 776bdab7-94bf-4c8d-bc8e-bdcf93d78f33
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (1'R,2S,4'S)-5-hydroxy-4'-methoxycarbonyl-3-oxospiro[1-benzofuran-2,2'-cycloheptane]-1'-carboxylic acid
• InChI: InChI=1S/C17H18O7/c1-23-16(22)9-3-2-4-12(15(20)21)17(8-9)14(19)11-7-10(18)5-6-13(11)24-17/h5-7,9,12,18H,2-4,8H2,1H3,(H,20,21)/t9-,12-,17-/m0/s1
• InChI Key: MOFVVGMVATZKJM-OVSFNBESSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₇
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.10525291 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• RefChem:184821
• CHEBI:206321
• (1'R,2S,4'S)-5-hydroxy-4'-methoxycarbonyl-3-oxospiro[1-benzouran-2,2'-cycloheptane]-1'-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	-	0.6873	68.73%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8464	84.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8457	84.57%
OATP1B3 inhibitior	+	0.9053	90.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7071	70.71%
BSEP inhibitior	-	0.8459	84.59%
P-glycoprotein inhibitior	-	0.8578	85.78%
P-glycoprotein substrate	-	0.6953	69.53%
CYP3A4 substrate	+	0.6219	62.19%
CYP2C9 substrate	-	0.5791	57.91%
CYP2D6 substrate	-	0.8121	81.21%
CYP3A4 inhibition	-	0.8568	85.68%
CYP2C9 inhibition	-	0.7731	77.31%
CYP2C19 inhibition	-	0.5578	55.78%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.5473	54.73%
CYP2C8 inhibition	+	0.5364	53.64%
CYP inhibitory promiscuity	-	0.9464	94.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.4991	49.91%
Eye corrosion	-	0.9770	97.70%
Eye irritation	-	0.8770	87.70%
Skin irritation	-	0.7551	75.51%
Skin corrosion	-	0.9136	91.36%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7147	71.47%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5527	55.27%
skin sensitisation	-	0.8833	88.33%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8037	80.37%
Acute Oral Toxicity (c)	III	0.3710	37.10%
Estrogen receptor binding	+	0.7823	78.23%
Androgen receptor binding	+	0.7556	75.56%
Thyroid receptor binding	-	0.5641	56.41%
Glucocorticoid receptor binding	+	0.6562	65.62%
Aromatase binding	-	0.5990	59.90%
PPAR gamma	+	0.5900	59.00%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8946	89.46%

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	98.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.37%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.29%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.65%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.42%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.92%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589641
• LOTUS: LTS0109762
• wikiData: Q105168877