Coralmycin A

Details

• Internal ID: 485cecde-6922-4a47-ae04-1a1c36338eff
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: 4-[[4-[[4-[[(2R,3S)-4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoic acid
• SMILES (Canonical): CC(C)OC1=C(C=CC(=C1O)C(=O)NC2=C(C(=C(C=C2)C(=O)O)O)OC(C)C)NC(=O)C3=CC=C(C=C3)NC(=O)C(C(C(=O)N)OC)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]
• SMILES (Isomeric): CC(C)OC1=C(C=CC(=C1O)C(=O)NC2=C(C(=C(C=C2)C(=O)O)O)OC(C)C)NC(=O)C3=CC=C(C=C3)NC(=O)[C@@H]([C@@H](C(=O)N)OC)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]
• InChI: InChI=1S/C46H45N7O15/c1-22(2)67-37-32(20-18-30(35(37)54)44(60)51-33-21-19-31(46(62)63)36(55)38(33)68-23(3)4)50-42(58)24-6-14-28(15-7-24)49-45(61)34(39(66-5)40(47)56)52-43(59)25-8-12-27(13-9-25)48-41(57)26-10-16-29(17-11-26)53(64)65/h6-23,34,39,54-55H,1-5H3,(H2,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63)/t34-,39+/m1/s1
• InChI Key: QUGQHCSHBGAXCK-BYHBGFKFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₅N₇O₁₅
• Molecular Weight: 935.90 g/mol
• Exact Mass: 935.29736375 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6006	60.06%
Caco-2	-	0.8586	85.86%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7021	70.21%
OATP2B1 inhibitior	+	0.5701	57.01%
OATP1B1 inhibitior	+	0.8390	83.90%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9442	94.42%
P-glycoprotein inhibitior	+	0.7477	74.77%
P-glycoprotein substrate	+	0.7648	76.48%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.6149	61.49%
CYP2C9 inhibition	+	0.5444	54.44%
CYP2C19 inhibition	-	0.7136	71.36%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	-	0.8118	81.18%
CYP2C8 inhibition	+	0.7580	75.80%
CYP inhibitory promiscuity	-	0.7271	72.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5211	52.11%
Carcinogenicity (trinary)	Non-required	0.6352	63.52%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.8552	85.52%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6541	65.41%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	-	0.8901	89.01%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6674	66.74%
Nephrotoxicity	+	0.7556	75.56%
Acute Oral Toxicity (c)	III	0.6548	65.48%
Estrogen receptor binding	+	0.7904	79.04%
Androgen receptor binding	+	0.8059	80.59%
Thyroid receptor binding	+	0.6180	61.80%
Glucocorticoid receptor binding	+	0.6566	65.66%
Aromatase binding	+	0.6502	65.02%
PPAR gamma	+	0.7328	73.28%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9784	97.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	98.48%	90.20%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	98.27%	89.34%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	98.13%	95.42%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.16%	96.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	94.21%	91.07%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.90%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.31%	87.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	93.17%	94.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.00%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	88.90%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.08%	97.36%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.72%	95.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.35%	96.09%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	86.25%	94.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.09%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.94%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.23%	96.00%
CHEMBL2535	P11166	Glucose transporter	85.19%	98.75%
CHEMBL3308	P55212	Caspase-6	85.03%	97.56%
CHEMBL4208	P20618	Proteasome component C5	84.93%	90.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.87%	94.97%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	83.84%	95.39%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.63%	94.45%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.24%	93.81%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.58%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.33%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.93%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.52%	96.90%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.73%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589627
• LOTUS: LTS0167411
• wikiData: Q105228163