Coralmycin C

Details

• Internal ID: c239c3a4-9184-4b20-957b-c114999cc684
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: 4-[[4-[[4-[[(2S,3R)-3-carboxy-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoic acid
• SMILES (Canonical): CC(C)OC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=C(C(=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)C(C(C(=O)O)OC)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC(C)C)O
• SMILES (Isomeric): CC(C)OC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=C(C(=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)[C@H]([C@H](C(=O)O)OC)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC(C)C)O
• InChI: InChI=1S/C46H44N6O15/c1-23(2)66-35-22-28(45(59)60)12-20-33(35)49-43(57)32-19-21-34(38(37(32)53)67-24(3)4)50-41(55)25-6-15-30(16-7-25)48-44(58)36(39(65-5)46(61)62)51-42(56)26-8-13-29(14-9-26)47-40(54)27-10-17-31(18-11-27)52(63)64/h6-24,36,39,53H,1-5H3,(H,47,54)(H,48,58)(H,49,57)(H,50,55)(H,51,56)(H,59,60)(H,61,62)/t36-,39+/m0/s1
• InChI Key: COERGQLNLZNYLZ-YFXFWNCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₄N₆O₁₅
• Molecular Weight: 920.90 g/mol
• Exact Mass: 920.28646472 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 6.17
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5630	56.30%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7837	78.37%
OATP2B1 inhibitior	+	0.5713	57.13%
OATP1B1 inhibitior	+	0.8077	80.77%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9323	93.23%
P-glycoprotein inhibitior	+	0.7485	74.85%
P-glycoprotein substrate	+	0.7420	74.20%
CYP3A4 substrate	+	0.6717	67.17%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.7452	74.52%
CYP2C9 inhibition	+	0.5900	59.00%
CYP2C19 inhibition	-	0.6866	68.66%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.8469	84.69%
CYP2C8 inhibition	+	0.7989	79.89%
CYP inhibitory promiscuity	-	0.6985	69.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5211	52.11%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.8634	86.34%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6568	65.68%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.9020	90.20%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.6754	67.54%
Estrogen receptor binding	+	0.7919	79.19%
Androgen receptor binding	+	0.8264	82.64%
Thyroid receptor binding	+	0.6222	62.22%
Glucocorticoid receptor binding	+	0.6299	62.99%
Aromatase binding	+	0.6406	64.06%
PPAR gamma	+	0.7364	73.64%
Honey bee toxicity	-	0.8613	86.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6252	62.52%
Fish aquatic toxicity	+	0.9853	98.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	99.20%	90.20%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	97.92%	95.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.40%	99.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	96.35%	87.67%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.11%	89.34%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.32%	96.38%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	94.11%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.92%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	92.96%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.42%	91.07%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.81%	94.42%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	91.03%	94.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.95%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.36%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	90.01%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	89.74%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.84%	96.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.72%	95.00%
CHEMBL4208	P20618	Proteasome component C5	88.30%	90.00%
CHEMBL3308	P55212	Caspase-6	87.44%	97.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.17%	97.36%
CHEMBL2535	P11166	Glucose transporter	86.92%	98.75%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	86.56%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.34%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.23%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.97%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.49%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.80%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.52%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.29%	98.95%
CHEMBL2104	Q99571	P2X purinoceptor 4	80.92%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682692
• LOTUS: LTS0276199
• wikiData: Q104966818