Cephalosporolide B

Details

• Internal ID: ec99a173-438e-4e9b-a64f-3882a83f25a7
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,6Z,8S)-8-hydroxy-2-methyl-3,4,8,9-tetrahydro-2H-oxecine-5,10-dione
• InChI: InChI=1S/C10H14O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7,9,12H,2-3,6H2,1H3/b5-4-/t7-,9-/m1/s1
• InChI Key: OYHHNJLVXIIQGO-LEZDYHIDSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	+	0.6331	63.31%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5917	59.17%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8799	87.99%
P-glycoprotein inhibitior	-	0.9670	96.70%
P-glycoprotein substrate	-	0.9199	91.99%
CYP3A4 substrate	-	0.5280	52.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.7897	78.97%
CYP2C9 inhibition	-	0.9591	95.91%
CYP2C19 inhibition	-	0.9401	94.01%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.6798	67.98%
CYP2C8 inhibition	-	0.9579	95.79%
CYP inhibitory promiscuity	-	0.9938	99.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	-	0.8203	82.03%
Eye irritation	+	0.9172	91.72%
Skin irritation	+	0.6768	67.68%
Skin corrosion	-	0.7532	75.32%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7864	78.64%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6825	68.25%
skin sensitisation	-	0.8553	85.53%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7186	71.86%
Acute Oral Toxicity (c)	III	0.6126	61.26%
Estrogen receptor binding	-	0.8589	85.89%
Androgen receptor binding	-	0.7626	76.26%
Thyroid receptor binding	-	0.8231	82.31%
Glucocorticoid receptor binding	-	0.8369	83.69%
Aromatase binding	-	0.9608	96.08%
PPAR gamma	-	0.7927	79.27%
Honey bee toxicity	-	0.9716	97.16%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7488	74.88%

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	92.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.77%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.58%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.72%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.96%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.76%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.94%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.03%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72793049
• LOTUS: LTS0105970
• wikiData: Q77503137