Bananamide G

Details

• Internal ID: 02a97724-861e-43fb-abb0-52e4a27a5341
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[[2-[[(Z)-3-hydroxydodec-4-enoyl]amino]-4-methylpentanoyl]amino]-4-[[9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C52H90N8O14/c1-13-14-15-16-17-18-19-20-34(62)25-41(63)53-35(21-28(2)3)45(66)56-39(26-42(64)65)49(70)60-44-33(12)74-52(73)43(32(10)11)59-48(69)38(24-31(8)9)55-50(71)40(27-61)58-47(68)36(22-29(4)5)54-46(67)37(23-30(6)7)57-51(44)72/h19-20,28-40,43-44,61-62H,13-18,21-27H2,1-12H3,(H,53,63)(H,54,67)(H,55,71)(H,56,66)(H,57,72)(H,58,68)(H,59,69)(H,60,70)(H,64,65)/b20-19-
• InChI Key: OQVKCEVXGNJSOO-VXPUYCOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₀N₈O₁₄
• Molecular Weight: 1051.30 g/mol
• Exact Mass: 1050.65764957 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6589	65.89%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6470	64.70%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.7688	76.88%
OATP1B3 inhibitior	+	0.8736	87.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9294	92.94%
P-glycoprotein inhibitior	+	0.7378	73.78%
P-glycoprotein substrate	+	0.8350	83.50%
CYP3A4 substrate	+	0.6752	67.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	+	0.5513	55.13%
CYP2C9 inhibition	-	0.9213	92.13%
CYP2C19 inhibition	-	0.9257	92.57%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.9357	93.57%
CYP2C8 inhibition	+	0.6102	61.02%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.7773	77.73%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4309	43.09%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5353	53.53%
skin sensitisation	-	0.8676	86.76%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5684	56.84%
Acute Oral Toxicity (c)	III	0.6885	68.85%
Estrogen receptor binding	+	0.8075	80.75%
Androgen receptor binding	+	0.6719	67.19%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	+	0.6415	64.15%
Aromatase binding	+	0.6495	64.95%
PPAR gamma	+	0.7759	77.59%
Honey bee toxicity	-	0.8145	81.45%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7951	79.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.66%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.16%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	98.80%	89.63%
CHEMBL3468	P55210	Caspase-7	98.68%	95.68%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.92%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.12%	92.08%
CHEMBL4801	P29466	Caspase-1	97.07%	96.85%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.74%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.60%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.52%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.28%	96.90%
CHEMBL236	P41143	Delta opioid receptor	93.14%	99.35%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.70%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.06%	96.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.33%	89.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.12%	96.11%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	89.88%	92.32%
CHEMBL1255126	O15151	Protein Mdm4	89.64%	90.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.58%	100.00%
CHEMBL3776	Q14790	Caspase-8	89.56%	97.06%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.23%	91.81%
CHEMBL2334	P42574	Caspase-3	88.86%	98.25%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.74%	96.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.66%	95.00%
CHEMBL4072	P07858	Cathepsin B	88.55%	93.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.89%	92.29%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.11%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.98%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.92%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.79%	90.71%
CHEMBL1949	P62937	Cyclophilin A	86.76%	98.57%
CHEMBL340	P08684	Cytochrome P450 3A4	85.11%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.03%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.85%	92.50%
CHEMBL1781	P11387	DNA topoisomerase I	84.15%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.15%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.17%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	81.90%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.32%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.21%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682669
• LOTUS: LTS0104608
• wikiData: Q105197272