Solphenazine F

Details

• Internal ID: 0c2282b1-6fdf-49d4-ba70-1e3748887f53
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-methyl-6-[6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazin-1-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C24H28N2O10/c1-9-17(27)19(29)21(31)23(33-9)35-13-7-3-5-11-15(13)25-12-6-4-8-14(16(12)26-11)36-24-22(32)20(30)18(28)10(2)34-24/h3-10,17-24,27-32H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,23-,24-/m0/s1
• InChI Key: HHDAJEKYCDPELA-MQFMLQFSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈N₂O₁₀
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.17439509 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.80
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

• Sophenazine F
• CHEMBL2334063

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6255	62.55%
Caco-2	-	0.8373	83.73%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4248	42.48%
OATP2B1 inhibitior	-	0.7129	71.29%
OATP1B1 inhibitior	+	0.9707	97.07%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8443	84.43%
P-glycoprotein inhibitior	-	0.4370	43.70%
P-glycoprotein substrate	-	0.9238	92.38%
CYP3A4 substrate	-	0.5075	50.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8202	82.02%
CYP3A4 inhibition	-	0.8802	88.02%
CYP2C9 inhibition	-	0.9474	94.74%
CYP2C19 inhibition	-	0.7288	72.88%
CYP2D6 inhibition	-	0.8980	89.80%
CYP1A2 inhibition	+	0.5279	52.79%
CYP2C8 inhibition	-	0.6847	68.47%
CYP inhibitory promiscuity	-	0.7028	70.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6070	60.70%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.8135	81.35%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7219	72.19%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6726	67.26%
skin sensitisation	-	0.8803	88.03%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5708	57.08%
Acute Oral Toxicity (c)	III	0.6162	61.62%
Estrogen receptor binding	+	0.7094	70.94%
Androgen receptor binding	+	0.5259	52.59%
Thyroid receptor binding	+	0.6657	66.57%
Glucocorticoid receptor binding	+	0.6804	68.04%
Aromatase binding	+	0.7018	70.18%
PPAR gamma	+	0.6488	64.88%
Honey bee toxicity	-	0.9130	91.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5250	52.50%
Fish aquatic toxicity	-	0.5313	53.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.60%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.60%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.46%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	89.03%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.60%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.11%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.46%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.45%	94.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.03%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.96%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71524394
• LOTUS: LTS0182371
• wikiData: Q77572804