Chandrananimycin C

Details

• Internal ID: 69f796ea-f8d6-4033-bf28-a45ff0eb305e
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 1-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,2-a]phenoxazin-5-one
• InChI: InChI=1S/C17H16N2O3/c1-9-7-13(21-2)15-16(18-9)11(20)8-14-17(15)19-10-5-3-4-6-12(10)22-14/h3-6,8-9,13,18H,7H2,1-2H3
• InChI Key: MXSILDMPRHIENH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆N₂O₃
• Molecular Weight: 296.32 g/mol
• Exact Mass: 296.11609238 g/mol
• Topological Polar Surface Area (TPSA): 59.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SCHEMBL16431604

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.5850	58.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4899	48.99%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8159	81.59%
P-glycoprotein inhibitior	+	0.6348	63.48%
P-glycoprotein substrate	-	0.6273	62.73%
CYP3A4 substrate	+	0.5973	59.73%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7678	76.78%
CYP3A4 inhibition	-	0.6901	69.01%
CYP2C9 inhibition	-	0.7495	74.95%
CYP2C19 inhibition	+	0.6316	63.16%
CYP2D6 inhibition	-	0.8369	83.69%
CYP1A2 inhibition	+	0.7942	79.42%
CYP2C8 inhibition	+	0.6331	63.31%
CYP inhibitory promiscuity	+	0.6287	62.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5959	59.59%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9809	98.09%
Skin irritation	-	0.8057	80.57%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7312	73.12%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8894	88.94%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4495	44.95%
Acute Oral Toxicity (c)	III	0.6595	65.95%
Estrogen receptor binding	+	0.8087	80.87%
Androgen receptor binding	+	0.8751	87.51%
Thyroid receptor binding	+	0.6682	66.82%
Glucocorticoid receptor binding	+	0.7987	79.87%
Aromatase binding	+	0.7091	70.91%
PPAR gamma	+	0.7303	73.03%
Honey bee toxicity	-	0.7914	79.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.7399	73.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.30%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.37%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.26%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.14%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.92%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.34%	96.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.06%	95.71%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.06%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135527044
• LOTUS: LTS0101620
• wikiData: Q77375952