[(1R,5R,6S,7R,8R,9S,10R,11S,13R)-8-acetyloxy-3-(furan-3-yl)-11-hydroxy-5,6,9-trimethylspiro[2-oxatricyclo[7.3.1.05,13]tridec-3-ene-10,2'-oxirane]-7-yl] acetate

Details

• Internal ID: 8cf94ba5-56ce-4095-aa72-075b958b598f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(1R,5R,6S,7R,8R,9S,10R,11S,13R)-8-acetyloxy-3-(furan-3-yl)-11-hydroxy-5,6,9-trimethylspiro[2-oxatricyclo[7.3.1.05,13]tridec-3-ene-10,2'-oxirane]-7-yl] acetate
• InChI: InChI=1S/C24H30O8/c1-12-19(30-13(2)25)21(31-14(3)26)23(5)20-16(8-18(27)24(23)11-29-24)32-17(9-22(12,20)4)15-6-7-28-10-15/h6-7,9-10,12,16,18-21,27H,8,11H2,1-5H3/t12-,16-,18+,19-,20-,21+,22-,23+,24-/m1/s1
• InChI Key: BNNGOSAFDJXIGI-ZFWMUQGASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.19406791 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.6325	63.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8175	81.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7901	79.01%
OATP1B3 inhibitior	+	0.8293	82.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8364	83.64%
BSEP inhibitior	+	0.7954	79.54%
P-glycoprotein inhibitior	+	0.7176	71.76%
P-glycoprotein substrate	-	0.5114	51.14%
CYP3A4 substrate	+	0.6621	66.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8335	83.35%
CYP3A4 inhibition	-	0.5375	53.75%
CYP2C9 inhibition	-	0.8263	82.63%
CYP2C19 inhibition	-	0.8440	84.40%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.8526	85.26%
CYP2C8 inhibition	+	0.4925	49.25%
CYP inhibitory promiscuity	-	0.8725	87.25%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5572	55.72%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.6781	67.81%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8065	80.65%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6351	63.51%
Acute Oral Toxicity (c)	I	0.6649	66.49%
Estrogen receptor binding	+	0.8646	86.46%
Androgen receptor binding	+	0.6726	67.26%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.7953	79.53%
Aromatase binding	+	0.6771	67.71%
PPAR gamma	+	0.6733	67.33%
Honey bee toxicity	-	0.7676	76.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9895	98.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.92%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.44%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.77%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.86%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.51%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.82%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.80%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.36%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.58%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.72%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.56%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.49%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.84%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.06%	90.00%
CHEMBL5028	O14672	ADAM10	80.52%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.47%	97.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.22%	81.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.01%	97.28%

Plants that contains it

• Cornutia pyramidata

Cross-Links

• PubChem: 162972869
• LOTUS: LTS0216923
• wikiData: Q104938908