[(1S,2S,4R,5S,6R,8S,10S,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-methoxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate

Details

• Internal ID: 78a985eb-2e26-4ba4-bca6-f438668a1b92
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: [(1S,2S,4R,5S,6R,8S,10S,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-methoxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
• InChI: InChI=1S/C23H32O7/c1-12-7-18(28-13(2)24)23-16(9-15(29-20(23)25-4)10-22(23)11-27-22)21(12,3)17-8-14-5-6-26-19(14)30-17/h5-6,12,14-20H,7-11H2,1-4H3/t12-,14-,15+,16-,17+,18+,19+,20+,21+,22+,23-/m1/s1
• InChI Key: CYPQMJCIYPVOPW-FNWWENSKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₇
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.21480336 g/mol
• Topological Polar Surface Area (TPSA): 75.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	-	0.5354	53.54%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7134	71.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8651	86.51%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5933	59.33%
P-glycoprotein inhibitior	-	0.5779	57.79%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6918	69.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.6626	66.26%
CYP2C9 inhibition	-	0.8192	81.92%
CYP2C19 inhibition	-	0.7687	76.87%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.8352	83.52%
CYP2C8 inhibition	+	0.6159	61.59%
CYP inhibitory promiscuity	-	0.7529	75.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5901	59.01%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9308	93.08%
Skin irritation	-	0.7389	73.89%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5280	52.80%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.8013	80.13%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7193	71.93%
Acute Oral Toxicity (c)	I	0.3330	33.30%
Estrogen receptor binding	+	0.8991	89.91%
Androgen receptor binding	+	0.6236	62.36%
Thyroid receptor binding	+	0.6464	64.64%
Glucocorticoid receptor binding	+	0.7827	78.27%
Aromatase binding	+	0.7294	72.94%
PPAR gamma	+	0.7302	73.02%
Honey bee toxicity	-	0.7075	70.75%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5068	50.68%
Fish aquatic toxicity	+	0.9802	98.02%

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	96.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.09%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.98%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.55%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.44%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.89%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.61%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.33%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.70%	94.33%

Plants that contains it

• Scutellaria caucasica

Cross-Links

• PubChem: 163010203
• LOTUS: LTS0038671
• wikiData: Q104972467