Nostoginin BN741

Details

• Internal ID: b28128bf-d34a-469b-a93a-c3a8ae74d695
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CCCCCC(C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
• SMILES (Isomeric): CCCCC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
• InChI: InChI=1S/C39H59N5O9/c1-8-10-11-12-29(40)34(47)36(49)42-32(23(3)4)37(50)44(7)33(24(5)9-2)38(51)43(6)31(22-26-15-19-28(46)20-16-26)35(48)41-30(39(52)53)21-25-13-17-27(45)18-14-25/h13-20,23-24,29-34,45-47H,8-12,21-22,40H2,1-7H3,(H,41,48)(H,42,49)(H,52,53)/t24-,29-,30-,31-,32-,33-,34-/m0/s1
• InChI Key: LMTZMDMYSIVNCR-KOQODJNWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₉N₅O₉
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.43127848 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 21

Synonyms

• Nostginin BN741

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5874	58.74%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5539	55.39%
OATP2B1 inhibitior	+	0.5706	57.06%
OATP1B1 inhibitior	+	0.8397	83.97%
OATP1B3 inhibitior	+	0.9272	92.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.8442	84.42%
P-glycoprotein inhibitior	+	0.7368	73.68%
P-glycoprotein substrate	+	0.7948	79.48%
CYP3A4 substrate	+	0.6518	65.18%
CYP2C9 substrate	-	0.6034	60.34%
CYP2D6 substrate	-	0.7715	77.15%
CYP3A4 inhibition	+	0.6889	68.89%
CYP2C9 inhibition	-	0.7873	78.73%
CYP2C19 inhibition	-	0.7599	75.99%
CYP2D6 inhibition	-	0.8555	85.55%
CYP1A2 inhibition	-	0.8791	87.91%
CYP2C8 inhibition	+	0.4764	47.64%
CYP inhibitory promiscuity	-	0.8657	86.57%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9189	91.89%
Skin irritation	-	0.8018	80.18%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6547	65.47%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8761	87.61%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7252	72.52%
Acute Oral Toxicity (c)	III	0.7085	70.85%
Estrogen receptor binding	+	0.8261	82.61%
Androgen receptor binding	+	0.7276	72.76%
Thyroid receptor binding	+	0.5606	56.06%
Glucocorticoid receptor binding	+	0.7055	70.55%
Aromatase binding	+	0.5195	51.95%
PPAR gamma	+	0.7566	75.66%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5976	59.76%
Fish aquatic toxicity	+	0.9760	97.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.40%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	96.55%	100.00%
CHEMBL3837	P07711	Cathepsin L	96.30%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.62%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	95.49%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	94.16%	90.20%
CHEMBL4072	P07858	Cathepsin B	93.42%	93.67%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.67%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.82%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.26%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.17%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.14%	100.00%
CHEMBL236	P41143	Delta opioid receptor	87.80%	99.35%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.62%	96.37%
CHEMBL268	P43235	Cathepsin K	86.91%	96.85%
CHEMBL3401	O75469	Pregnane X receptor	86.31%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.11%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.01%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.41%	92.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.29%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.52%	93.00%
CHEMBL3308	P55212	Caspase-6	82.50%	97.56%
CHEMBL3891	P07384	Calpain 1	82.39%	93.04%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.04%	95.64%
CHEMBL1907	P15144	Aminopeptidase N	80.30%	93.31%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.13%	93.10%

Plants that contains it

• Neurolaena lobata

Cross-Links

• PubChem: 10462730
• NPASS: NPC65238
• LOTUS: LTS0225354
• wikiData: Q105154142