Natalenamide C

Details

• Internal ID: 549e19ac-1f2d-4ca3-9519-95e1583c75e3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9-trioxo-1,4,7-triazonan-2-yl]propanoic acid
• InChI: InChI=1S/C23H25N3O5/c27-20(28)12-11-17-21(29)25-19(14-16-9-5-2-6-10-16)23(31)26-18(22(30)24-17)13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2,(H,24,30)(H,25,29)(H,26,31)(H,27,28)/t17-,18-,19-/m0/s1
• InChI Key: JDYAQHJNGHFZGR-FHWLQOOXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅N₃O₅
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.17942091 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.80
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5830	58.30%
Caco-2	-	0.8451	84.51%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7440	74.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9039	90.39%
BSEP inhibitior	+	0.7585	75.85%
P-glycoprotein inhibitior	-	0.6221	62.21%
P-glycoprotein substrate	-	0.8588	85.88%
CYP3A4 substrate	-	0.6361	63.61%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	-	0.9472	94.72%
CYP2C19 inhibition	-	0.9381	93.81%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.9347	93.47%
CYP2C8 inhibition	-	0.7842	78.42%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8711	87.11%
Carcinogenicity (trinary)	Non-required	0.7352	73.52%
Eye corrosion	-	0.9951	99.51%
Eye irritation	-	0.9801	98.01%
Skin irritation	-	0.8189	81.89%
Skin corrosion	-	0.9469	94.69%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6873	68.73%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9190	91.90%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7973	79.73%
Acute Oral Toxicity (c)	III	0.6584	65.84%
Estrogen receptor binding	+	0.6616	66.16%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6849	68.49%
Glucocorticoid receptor binding	-	0.5076	50.76%
Aromatase binding	-	0.5384	53.84%
PPAR gamma	+	0.5784	57.84%
Honey bee toxicity	-	0.9695	96.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4689	46.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.70%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.66%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.08%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.03%	97.64%
CHEMBL2327	P21452	Neurokinin 2 receptor	85.91%	98.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.06%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684096
• LOTUS: LTS0118506
• wikiData: Q105125849