Simplicilliumtide H

Details

• Internal ID: 9d9e1fa4-2c25-4e5b-811a-bd62773df390
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)NC(=O)C
• SMILES (Isomeric): CC[C@@H](C)[C@@H](C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)O)NC(=O)C
• InChI: InChI=1S/C18H26N2O4/c1-5-12(2)16(19-13(3)21)17(22)20(4)15(18(23)24)11-14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3,(H,19,21)(H,23,24)/t12-,15-,16+/m1/s1
• InChI Key: ZXUQSKOTCGZCHH-WQVCFCJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆N₂O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.18925731 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8457	84.57%
Caco-2	-	0.5140	51.40%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6071	60.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8863	88.63%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7065	70.65%
P-glycoprotein inhibitior	-	0.6984	69.84%
P-glycoprotein substrate	+	0.5464	54.64%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6591	65.91%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	-	0.8390	83.90%
CYP2C9 inhibition	-	0.9122	91.22%
CYP2C19 inhibition	-	0.7717	77.17%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.9061	90.61%
CYP2C8 inhibition	-	0.9315	93.15%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6569	65.69%
Carcinogenicity (trinary)	Non-required	0.6714	67.14%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9972	99.72%
Skin irritation	-	0.7987	79.87%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7322	73.22%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5715	57.15%
skin sensitisation	-	0.9124	91.24%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7587	75.87%
Nephrotoxicity	-	0.5859	58.59%
Acute Oral Toxicity (c)	III	0.5532	55.32%
Estrogen receptor binding	-	0.5200	52.00%
Androgen receptor binding	-	0.6546	65.46%
Thyroid receptor binding	-	0.6452	64.52%
Glucocorticoid receptor binding	-	0.5175	51.75%
Aromatase binding	-	0.7688	76.88%
PPAR gamma	-	0.8092	80.92%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9151	91.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.53%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.57%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.30%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	88.60%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL4072	P07858	Cathepsin B	87.56%	93.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.65%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.18%	100.00%
CHEMBL3837	P07711	Cathepsin L	84.94%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.90%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	81.56%	100.00%
CHEMBL3308	P55212	Caspase-6	81.37%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588579
• LOTUS: LTS0157812
• wikiData: Q105385794