Nobilamide F

Details

• Internal ID: 2d38ed96-6822-446c-9d52-8e9484996947
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-2-amino-N-[(3Z,6S,9S,12S,13R)-3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]-3-phenylpropanamide
• InChI: InChI=1S/C25H35N5O6/c1-6-18-25(35)36-15(5)20(30-22(32)17(26)12-16-10-8-7-9-11-16)24(34)29-19(13(2)3)23(33)27-14(4)21(31)28-18/h6-11,13-15,17,19-20H,12,26H2,1-5H3,(H,27,33)(H,28,31)(H,29,34)(H,30,32)/b18-6-/t14-,15+,17-,19-,20-/m0/s1
• InChI Key: SJSVZSPSNORISU-IFMOMGIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₅N₅O₆
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.25873385 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -0.35
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	-	0.8098	80.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4959	49.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8705	87.05%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	+	0.9559	95.59%
P-glycoprotein inhibitior	+	0.6566	65.66%
P-glycoprotein substrate	+	0.7574	75.74%
CYP3A4 substrate	+	0.5820	58.20%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	+	0.5986	59.86%
CYP2C9 inhibition	-	0.8360	83.60%
CYP2C19 inhibition	-	0.8089	80.89%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.8604	86.04%
CYP2C8 inhibition	-	0.6174	61.74%
CYP inhibitory promiscuity	-	0.8403	84.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8237	82.37%
Carcinogenicity (trinary)	Non-required	0.5567	55.67%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9745	97.45%
Skin irritation	-	0.7978	79.78%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6571	65.71%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7032	70.32%
skin sensitisation	-	0.8507	85.07%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7456	74.56%
Acute Oral Toxicity (c)	III	0.5966	59.66%
Estrogen receptor binding	+	0.5841	58.41%
Androgen receptor binding	+	0.5796	57.96%
Thyroid receptor binding	+	0.5791	57.91%
Glucocorticoid receptor binding	+	0.7086	70.86%
Aromatase binding	-	0.6035	60.35%
PPAR gamma	+	0.7461	74.61%
Honey bee toxicity	-	0.8226	82.26%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7493	74.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.95%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	85.50%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.62%	92.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.19%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	83.09%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.58%	96.47%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.13%	91.71%
CHEMBL255	P29275	Adenosine A2b receptor	80.59%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583516
• LOTUS: LTS0204513
• wikiData: Q75063456