Pelagiomicin C

Details

• Internal ID: ffebd691-8674-4963-b848-ee5795ba6887
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 6-[(2-aminoacetyl)oxymethyl]-9-methoxyphenazine-1-carboxylic acid
• SMILES (Canonical): COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)COC(=O)CN
• SMILES (Isomeric): COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)COC(=O)CN
• InChI: InChI=1S/C17H15N3O5/c1-24-12-6-5-9(8-25-13(21)7-18)14-16(12)20-15-10(17(22)23)3-2-4-11(15)19-14/h2-6H,7-8,18H2,1H3,(H,22,23)
• InChI Key: QYYNGHDLTPGQCH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₅N₃O₅
• Molecular Weight: 341.32 g/mol
• Exact Mass: 341.10117059 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 6-[(2-Aminoacetyl)oxymethyl]-9-methoxyphenazine-1-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8653	86.53%
Caco-2	-	0.6896	68.96%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6153	61.53%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9548	95.48%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8688	86.88%
P-glycoprotein inhibitior	-	0.7680	76.80%
P-glycoprotein substrate	-	0.6243	62.43%
CYP3A4 substrate	-	0.5268	52.68%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	-	0.9335	93.35%
CYP2C9 inhibition	-	0.8271	82.71%
CYP2C19 inhibition	-	0.7892	78.92%
CYP2D6 inhibition	-	0.8379	83.79%
CYP1A2 inhibition	-	0.6612	66.12%
CYP2C8 inhibition	+	0.8191	81.91%
CYP inhibitory promiscuity	-	0.7699	76.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5719	57.19%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9525	95.25%
Skin irritation	-	0.8351	83.51%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6066	60.66%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9227	92.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5313	53.13%
Acute Oral Toxicity (c)	III	0.7196	71.96%
Estrogen receptor binding	+	0.7952	79.52%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	+	0.5537	55.37%
Glucocorticoid receptor binding	+	0.9259	92.59%
Aromatase binding	+	0.7363	73.63%
PPAR gamma	+	0.8359	83.59%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.8377	83.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.46%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.02%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.03%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.80%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	92.07%	90.20%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.72%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.01%	95.50%
CHEMBL2535	P11166	Glucose transporter	87.60%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.63%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.54%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.86%	99.17%
CHEMBL3891	P07384	Calpain 1	85.67%	93.04%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.69%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.33%	99.23%
CHEMBL2047	Q96RI1	Bile acid receptor FXR	82.62%	96.10%
CHEMBL3401	O75469	Pregnane X receptor	82.50%	94.73%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.44%	85.83%

Plants that contains it

• Cornus kousa

Cross-Links

• PubChem: 9949857
• NPASS: NPC136426