Ahpatinin G

Details

• Internal ID: 1fb1c367-ae96-464a-acfa-e10d642b7e64
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: methyl 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoate
• SMILES (Canonical): CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(CC(=O)OC)O)O
• SMILES (Isomeric): CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(CC(=O)OC)O)O
• InChI: InChI=1S/C41H61N5O9/c1-24(2)19-34(49)45-37(25(3)4)41(54)46-38(26(5)6)40(53)44-30(20-28-15-11-9-12-16-28)32(47)22-35(50)42-27(7)39(52)43-31(33(48)23-36(51)55-8)21-29-17-13-10-14-18-29/h9-18,24-27,30-33,37-38,47-48H,19-23H2,1-8H3,(H,42,50)(H,43,52)(H,44,53)(H,45,49)(H,46,54)
• InChI Key: MFWIJLUBDHGRLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₁N₅O₉
• Molecular Weight: 767.90 g/mol
• Exact Mass: 767.44692854 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8189	81.89%
Caco-2	-	0.8689	86.89%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7494	74.94%
OATP2B1 inhibitior	+	0.5828	58.28%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8787	87.87%
P-glycoprotein inhibitior	+	0.7081	70.81%
P-glycoprotein substrate	+	0.6691	66.91%
CYP3A4 substrate	+	0.5902	59.02%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	-	0.5539	55.39%
CYP2C9 inhibition	-	0.6898	68.98%
CYP2C19 inhibition	-	0.7441	74.41%
CYP2D6 inhibition	-	0.8517	85.17%
CYP1A2 inhibition	-	0.8477	84.77%
CYP2C8 inhibition	-	0.8300	83.00%
CYP inhibitory promiscuity	-	0.8219	82.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.6593	65.93%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9145	91.45%
Skin irritation	-	0.8628	86.28%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6680	66.80%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5648	56.48%
skin sensitisation	-	0.9201	92.01%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5795	57.95%
Acute Oral Toxicity (c)	III	0.7136	71.36%
Estrogen receptor binding	+	0.7792	77.92%
Androgen receptor binding	+	0.6733	67.33%
Thyroid receptor binding	+	0.5900	59.00%
Glucocorticoid receptor binding	+	0.6887	68.87%
Aromatase binding	+	0.5518	55.18%
PPAR gamma	+	0.7171	71.71%
Honey bee toxicity	-	0.9206	92.06%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9535	95.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	94.69%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	94.20%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.46%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.50%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.24%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.21%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.28%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.28%	98.75%
CHEMBL3308	P55212	Caspase-6	88.69%	97.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL4447	Q9Y337	Kallikrein 5	84.33%	87.50%
CHEMBL4040	P28482	MAP kinase ERK2	83.63%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.27%	89.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.14%	85.14%
CHEMBL3891	P07384	Calpain 1	82.94%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.75%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.69%	93.56%
CHEMBL3776	Q14790	Caspase-8	80.61%	97.06%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.58%	94.45%
CHEMBL5028	O14672	ADAM10	80.33%	97.50%

Plants that contains it

• Argemone ochroleuca
• Bocconia frutescens
• Chelidonium majus
• Glaucium fimbrilligerum
• Hylomecon japonica

Cross-Links

• PubChem: 139589299
• LOTUS: LTS0097922
• wikiData: Q105232860