Roseobacticide G

Details

• Internal ID: 37ee609a-7023-4f3f-b0f3-c481b3f268ec
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: 2-oxo-3-phenylcyclohepta[b]furan-7-sulfonic acid
• InChI: InChI=1S/C15H10O5S/c16-15-14(10-5-2-1-3-6-10)12-8-4-7-11(21(17,18)19)9-13(12)20-15/h1-9H,(H,17,18,19)
• InChI Key: MWRZPWJOBDBNJQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₅S
• Molecular Weight: 302.30 g/mol
• Exact Mass: 302.02489459 g/mol
• Topological Polar Surface Area (TPSA): 89.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• SCHEMBL469619

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8730	87.30%
Caco-2	+	0.5662	56.62%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.3634	36.34%
OATP2B1 inhibitior	-	0.7249	72.49%
OATP1B1 inhibitior	+	0.9517	95.17%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5168	51.68%
P-glycoprotein inhibitior	-	0.9020	90.20%
P-glycoprotein substrate	-	0.8626	86.26%
CYP3A4 substrate	-	0.5843	58.43%
CYP2C9 substrate	-	0.8304	83.04%
CYP2D6 substrate	-	0.8710	87.10%
CYP3A4 inhibition	-	0.8631	86.31%
CYP2C9 inhibition	-	0.6469	64.69%
CYP2C19 inhibition	-	0.7685	76.85%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.6177	61.77%
CYP2C8 inhibition	-	0.5926	59.26%
CYP inhibitory promiscuity	-	0.9161	91.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7611	76.11%
Carcinogenicity (trinary)	Non-required	0.6500	65.00%
Eye corrosion	-	0.8187	81.87%
Eye irritation	+	0.8096	80.96%
Skin irritation	-	0.7114	71.14%
Skin corrosion	-	0.6689	66.89%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9083	90.83%
Micronuclear	+	0.8859	88.59%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7997	79.97%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6478	64.78%
Acute Oral Toxicity (c)	III	0.6681	66.81%
Estrogen receptor binding	+	0.5668	56.68%
Androgen receptor binding	+	0.6188	61.88%
Thyroid receptor binding	-	0.7840	78.40%
Glucocorticoid receptor binding	-	0.6017	60.17%
Aromatase binding	+	0.5435	54.35%
PPAR gamma	+	0.6328	63.28%
Honey bee toxicity	-	0.8966	89.66%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.30%	95.56%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	96.25%	95.72%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.40%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.54%	93.03%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.69%	96.09%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.28%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.87%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.35%	89.00%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	83.61%	92.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.41%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.81%	94.73%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.12%	100.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.34%	95.71%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.14%	88.84%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.08%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 87112884
• LOTUS: LTS0155676
• wikiData: Q77515855