Anabaenopeptin KB899

Details

• Internal ID: 6173e0ad-9e57-4c9d-8484-cc36cbec3de2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2R)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C48H65N7O10/c1-6-30(4)41-44(60)49-27-11-10-14-36(51-48(65)52-38(47(63)64)28-33-17-23-35(57)24-18-33)42(58)53-40(29(2)3)45(61)50-37(25-19-31-12-8-7-9-13-31)46(62)55(5)39(43(59)54-41)26-20-32-15-21-34(56)22-16-32/h7-9,12-13,15-18,21-24,29-30,36-41,56-57H,6,10-11,14,19-20,25-28H2,1-5H3,(H,49,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H2,51,52,65)/t30-,36+,37-,38+,39-,40-,41-/m0/s1
• InChI Key: PJUZKPOOVJIMHQ-WZOZYBMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₅N₇O₁₀
• Molecular Weight: 900.10 g/mol
• Exact Mass: 899.47929130 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 14

Synonyms

• (2R)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
• (2R)-2-(((3S,6S,9S,12S,15R)-3-((2S)-butan-2-yl)-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
• RefChem:112445
• CHEBI:213637
• DTXSID001047514

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7053	70.53%
Caco-2	-	0.8739	87.39%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5280	52.80%
OATP2B1 inhibitior	-	0.5758	57.58%
OATP1B1 inhibitior	+	0.8168	81.68%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8338	83.38%
P-glycoprotein inhibitior	+	0.7469	74.69%
P-glycoprotein substrate	+	0.8437	84.37%
CYP3A4 substrate	+	0.7108	71.08%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	+	0.5962	59.62%
CYP2C9 inhibition	-	0.7082	70.82%
CYP2C19 inhibition	-	0.7264	72.64%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	-	0.9176	91.76%
CYP2C8 inhibition	+	0.6827	68.27%
CYP inhibitory promiscuity	-	0.8627	86.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9080	90.80%
Skin irritation	-	0.7862	78.62%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6601	66.01%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5731	57.31%
skin sensitisation	-	0.8832	88.32%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7999	79.99%
Acute Oral Toxicity (c)	III	0.6840	68.40%
Estrogen receptor binding	+	0.8094	80.94%
Androgen receptor binding	+	0.7595	75.95%
Thyroid receptor binding	+	0.5928	59.28%
Glucocorticoid receptor binding	+	0.6227	62.27%
Aromatase binding	+	0.5743	57.43%
PPAR gamma	+	0.7817	78.17%
Honey bee toxicity	-	0.7806	78.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9659	96.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.59%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.14%	90.08%
CHEMBL268	P43235	Cathepsin K	94.47%	96.85%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.22%	94.45%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	93.06%	92.67%
CHEMBL221	P23219	Cyclooxygenase-1	92.83%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.41%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.99%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.75%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.31%	97.09%
CHEMBL4072	P07858	Cathepsin B	88.82%	93.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.90%	94.62%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.17%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.13%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.13%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.89%	94.23%
CHEMBL1808	P12821	Angiotensin-converting enzyme	85.67%	93.39%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.12%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.93%	97.14%
CHEMBL236	P41143	Delta opioid receptor	83.92%	99.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.14%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.75%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.40%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.70%	91.71%
CHEMBL2535	P11166	Glucose transporter	81.46%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.37%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.78%	91.11%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.25%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.14%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683765
• LOTUS: LTS0047982
• wikiData: Q105210169