Gephyromycin C

Details

• Internal ID: 4f2b0019-8291-4e20-85bc-9255bcd286e7
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1S,2R,10R,13S,15S,18R)-2,7,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.01,10.03,8.013,18]nonadeca-3(8),4,6-triene-9,17-dione
• InChI: InChI=1S/C19H20O7/c1-16-7-12(21)19(25)17(24,8-16)6-5-10-14(22)13-9(3-2-4-11(13)20)15(23)18(10,19)26-16/h2-4,10,15,20,23-25H,5-8H2,1H3/t10-,15+,16+,17-,18-,19+/m0/s1
• InChI Key: ZXJRSMKDYMUFOX-CKCZXVTHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8252	82.52%
Caco-2	-	0.7385	73.85%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7230	72.30%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8861	88.61%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7608	76.08%
BSEP inhibitior	-	0.8719	87.19%
P-glycoprotein inhibitior	-	0.9115	91.15%
P-glycoprotein substrate	-	0.7750	77.50%
CYP3A4 substrate	+	0.6701	67.01%
CYP2C9 substrate	+	0.6014	60.14%
CYP2D6 substrate	-	0.8366	83.66%
CYP3A4 inhibition	-	0.7424	74.24%
CYP2C9 inhibition	-	0.9210	92.10%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	+	0.5117	51.17%
CYP2C8 inhibition	-	0.5665	56.65%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6102	61.02%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.6220	62.20%
Skin corrosion	-	0.8795	87.95%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7839	78.39%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6220	62.20%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.8064	80.64%
Acute Oral Toxicity (c)	III	0.5370	53.70%
Estrogen receptor binding	+	0.8332	83.32%
Androgen receptor binding	+	0.7728	77.28%
Thyroid receptor binding	+	0.5579	55.79%
Glucocorticoid receptor binding	+	0.8100	81.00%
Aromatase binding	+	0.7168	71.68%
PPAR gamma	+	0.5392	53.92%
Honey bee toxicity	-	0.9383	93.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9292	92.92%

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	97.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.37%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.11%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.36%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.81%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.78%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.47%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.59%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.41%	82.69%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591221
• LOTUS: LTS0064064
• wikiData: Q105385568