Luminmide B

Details

• Internal ID: cf08eb15-54c2-4b10-a79b-4602640b6732
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• InChI: InChI=1S/C29H53N5O5/c1-15(2)11-20-25(35)30-21(12-16(3)4)26(36)32-23(14-18(7)8)28(38)34-24(19(9)10)29(39)33-22(13-17(5)6)27(37)31-20/h15-24H,11-14H2,1-10H3,(H,30,35)(H,31,37)(H,32,36)(H,33,39)(H,34,38)/t20-,21-,22+,23+,24-/m1/s1
• InChI Key: TXHTYHRJOLWFNL-URYYLNOGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₃N₅O₅
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.40466981 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9548	95.48%
Caco-2	-	0.7626	76.26%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5615	56.15%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9296	92.96%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	+	0.5532	55.32%
P-glycoprotein inhibitior	+	0.6417	64.17%
P-glycoprotein substrate	-	0.6401	64.01%
CYP3A4 substrate	-	0.6610	66.10%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.9322	93.22%
CYP2C9 inhibition	-	0.9505	95.05%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.9527	95.27%
CYP1A2 inhibition	-	0.9487	94.87%
CYP2C8 inhibition	-	0.9864	98.64%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7817	78.17%
Carcinogenicity (trinary)	Non-required	0.6897	68.97%
Eye corrosion	-	0.9670	96.70%
Eye irritation	-	0.9110	91.10%
Skin irritation	-	0.7758	77.58%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5473	54.73%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8894	88.94%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5272	52.72%
Acute Oral Toxicity (c)	III	0.5677	56.77%
Estrogen receptor binding	+	0.7558	75.58%
Androgen receptor binding	-	0.5375	53.75%
Thyroid receptor binding	+	0.6287	62.87%
Glucocorticoid receptor binding	+	0.6356	63.56%
Aromatase binding	+	0.6287	62.87%
PPAR gamma	+	0.7012	70.12%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7282	72.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.02%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.49%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.35%	97.25%
CHEMBL1949	P62937	Cyclophilin A	88.99%	98.57%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.31%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	83.94%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.75%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.66%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.22%	83.82%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.11%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.75%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.46%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101582539
• LOTUS: LTS0026678
• wikiData: Q105279820