Chandrananimycin E

Details

• Internal ID: 8ab87964-22d1-4734-b7a3-ef939205ca19
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines > N-substituted phenoxazines
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-10-(2-hydroxyacetyl)-8-(hydroxymethyl)phenoxazin-2-yl]acetamide
• InChI: InChI=1S/C17H16N2O7/c20-6-9-1-2-14-11(3-9)19(17(25)8-22)12-4-10(18-16(24)7-21)13(23)5-15(12)26-14/h1-5,20-23H,6-8H2,(H,18,24)
• InChI Key: MBUFQJRRHNNNEY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆N₂O₇
• Molecular Weight: 360.30 g/mol
• Exact Mass: 360.09575085 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• 2-hydroxy-N-[3-hydroxy-10-(2-hydroxyacetyl)-8-(hydroxymethyl)phenoxazin-2-yl]acetamide
• 2-hydroxy-N-(3-hydroxy-10-(2-hydroxyacetyl)-8-(hydroxymethyl)phenoxazin-2-yl)acetamide
• RefChem:125012
• CHEBI:217153

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6773	67.73%
Caco-2	-	0.8957	89.57%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Nucleus	0.7917	79.17%
OATP2B1 inhibitior	-	0.7025	70.25%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9314	93.14%
BSEP inhibitior	+	0.6743	67.43%
P-glycoprotein inhibitior	-	0.7878	78.78%
P-glycoprotein substrate	-	0.8011	80.11%
CYP3A4 substrate	-	0.5195	51.95%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7907	79.07%
CYP3A4 inhibition	-	0.8608	86.08%
CYP2C9 inhibition	-	0.6278	62.78%
CYP2C19 inhibition	-	0.8808	88.08%
CYP2D6 inhibition	-	0.8675	86.75%
CYP1A2 inhibition	-	0.7473	74.73%
CYP2C8 inhibition	+	0.4564	45.64%
CYP inhibitory promiscuity	-	0.8616	86.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6636	66.36%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.7247	72.47%
Skin irritation	-	0.8121	81.21%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6830	68.30%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9005	90.05%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5820	58.20%
Acute Oral Toxicity (c)	III	0.6892	68.92%
Estrogen receptor binding	+	0.7623	76.23%
Androgen receptor binding	+	0.6233	62.33%
Thyroid receptor binding	-	0.5294	52.94%
Glucocorticoid receptor binding	+	0.8153	81.53%
Aromatase binding	+	0.7968	79.68%
PPAR gamma	+	0.8844	88.44%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.5792	57.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.22%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.09%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.93%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.15%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.07%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132557480
• LOTUS: LTS0216603
• wikiData: Q77500270