Biphenomycin C

Details

• Internal ID: 9b835c60-aa8e-4a31-967d-5e96196af3ea
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[2-[[(7R,8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• InChI: InChI=1S/C32H45N9O11/c33-12-17(43)11-21-29(49)41-25(30(50)38-20(2-1-7-37-32(35)36)28(48)40-22(13-42)31(51)52)26(46)18-9-15(4-6-24(18)45)14-3-5-23(44)16(8-14)10-19(34)27(47)39-21/h3-6,8-9,17,19-22,25-26,42-46H,1-2,7,10-13,33-34H2,(H,38,50)(H,39,47)(H,40,48)(H,41,49)(H,51,52)(H4,35,36,37)/t17-,19+,20?,21+,22+,25+,26-/m1/s1
• InChI Key: KSORASLRRSMSMP-UKOLREMNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₅N₉O₁₁
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.32385329 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: -6.20
• Atomic LogP (AlogP): -4.54
• H-Bond Acceptor: 13
• H-Bond Donor: 14
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5678	56.78%
Caco-2	-	0.8964	89.64%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Nucleus	0.4724	47.24%
OATP2B1 inhibitior	-	0.5806	58.06%
OATP1B1 inhibitior	+	0.8674	86.74%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5292	52.92%
P-glycoprotein inhibitior	+	0.6932	69.32%
P-glycoprotein substrate	+	0.8263	82.63%
CYP3A4 substrate	+	0.7054	70.54%
CYP2C9 substrate	-	0.8026	80.26%
CYP2D6 substrate	-	0.7850	78.50%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.8774	87.74%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.8328	83.28%
CYP2C8 inhibition	+	0.6938	69.38%
CYP inhibitory promiscuity	-	0.9885	98.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6685	66.85%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9174	91.74%
Skin irritation	-	0.7829	78.29%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3975	39.75%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5603	56.03%
skin sensitisation	-	0.8553	85.53%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6562	65.62%
Acute Oral Toxicity (c)	III	0.6174	61.74%
Estrogen receptor binding	+	0.7343	73.43%
Androgen receptor binding	+	0.7059	70.59%
Thyroid receptor binding	+	0.5257	52.57%
Glucocorticoid receptor binding	+	0.5434	54.34%
Aromatase binding	+	0.6047	60.47%
PPAR gamma	+	0.7169	71.69%
Honey bee toxicity	-	0.7365	73.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7702	77.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.94%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.31%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.30%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.84%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	95.47%	94.45%
CHEMBL236	P41143	Delta opioid receptor	95.08%	99.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.89%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.61%	93.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.58%	88.42%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	92.44%	81.58%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.09%	93.03%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.07%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.41%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.77%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.24%	91.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.05%	98.05%
CHEMBL1937	Q92769	Histone deacetylase 2	88.92%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.73%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.55%	92.88%
CHEMBL2973	O75116	Rho-associated protein kinase 2	87.60%	96.73%
CHEMBL259	P32245	Melanocortin receptor 4	87.08%	95.38%
CHEMBL340	P08684	Cytochrome P450 3A4	86.21%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.99%	96.38%
CHEMBL2514	O95665	Neurotensin receptor 2	84.73%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.74%	94.66%
CHEMBL217	P14416	Dopamine D2 receptor	83.59%	95.62%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.45%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.28%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.03%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.18%	95.83%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.16%	82.86%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	81.11%	93.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.00%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.08%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584662
• LOTUS: LTS0146786
• wikiData: Q77373486