Cephalosporolide I

Details

• Internal ID: bb1f68b5-8f71-4874-8990-90c28993a0d0
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid
• InChI: InChI=1S/C15H22O6/c1-14(2)12-10(19-13(14)18)8-15(21-12)7-6-9(20-15)4-3-5-11(16)17/h9-10,12H,3-8H2,1-2H3,(H,16,17)/t9-,10-,12+,15-/m1/s1
• InChI Key: IDJLZPUDOCRTJV-DSKWVYQCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• RefChem:124413
• 4-((2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro(6,6a-dihydro-3aH-furo(3,2-b)furan-5,5'-oxolane)-2'-yl)butanoic acid
• 4-((2'R,3aR,5S,6aR)-3,3-dimethyl-2-oxospiro(6,6a-dihydro-3aH-furo(3,2-b)furan-5,5'-oxolane)-2'-yl)butanoic acid
• CHEBI:227589
• 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-uro[3,2-b]uran-5,5'-oxolane]-2'-yl]butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9193	91.93%
Caco-2	+	0.5281	52.81%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8100	81.00%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.8889	88.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6681	66.81%
P-glycoprotein inhibitior	-	0.7968	79.68%
P-glycoprotein substrate	-	0.7832	78.32%
CYP3A4 substrate	+	0.5906	59.06%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8779	87.79%
CYP3A4 inhibition	-	0.8477	84.77%
CYP2C9 inhibition	-	0.9041	90.41%
CYP2C19 inhibition	-	0.8938	89.38%
CYP2D6 inhibition	-	0.9646	96.46%
CYP1A2 inhibition	-	0.9107	91.07%
CYP2C8 inhibition	-	0.7591	75.91%
CYP inhibitory promiscuity	-	0.9854	98.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5573	55.73%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.9390	93.90%
Skin irritation	-	0.6503	65.03%
Skin corrosion	-	0.8409	84.09%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7255	72.55%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5218	52.18%
skin sensitisation	-	0.8618	86.18%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6816	68.16%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5201	52.01%
Acute Oral Toxicity (c)	III	0.4855	48.55%
Estrogen receptor binding	+	0.8285	82.85%
Androgen receptor binding	-	0.6704	67.04%
Thyroid receptor binding	+	0.5572	55.72%
Glucocorticoid receptor binding	+	0.8104	81.04%
Aromatase binding	+	0.6909	69.09%
PPAR gamma	+	0.6501	65.01%
Honey bee toxicity	-	0.9562	95.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7223	72.23%

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	96.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.91%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.72%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.05%	99.23%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	84.76%	98.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.07%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.28%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102234230
• LOTUS: LTS0030521
• wikiData: Q77513671