Mollamide C

Details

• Internal ID: c2fda84f-4dfa-413c-9365-bb83248d57b1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (4S,10S,16S,19S)-4-[(2R)-butan-2-yl]-16-(2-methylbut-3-en-2-yloxymethyl)-19-(2-methylpropyl)-21-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.06,10]tricosa-1(22),20(23)-diene-2,5,11,14,17-pentone
• InChI: InChI=1S/C30H46N6O6S/c1-8-18(5)24-29(41)36-12-10-11-22(36)27(40)31-14-23(37)32-20(15-42-30(6,7)9-2)25(38)33-19(13-17(3)4)28-34-21(16-43-28)26(39)35-24/h9,16-20,22,24H,2,8,10-15H2,1,3-7H3,(H,31,40)(H,32,37)(H,33,38)(H,35,39)/t18-,19+,20+,22+,24+/m1/s1
• InChI Key: XUWMKNIBSBACMR-ZFJRXVOLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆N₆O₆S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.31995438 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• CHEMBL504732

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9313	93.13%
Caco-2	-	0.8352	83.52%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5076	50.76%
OATP2B1 inhibitior	-	0.7112	71.12%
OATP1B1 inhibitior	+	0.8465	84.65%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9543	95.43%
P-glycoprotein inhibitior	+	0.7644	76.44%
P-glycoprotein substrate	+	0.7885	78.85%
CYP3A4 substrate	+	0.6857	68.57%
CYP2C9 substrate	-	0.7895	78.95%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	+	0.6385	63.85%
CYP2C9 inhibition	-	0.7755	77.55%
CYP2C19 inhibition	-	0.6553	65.53%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	-	0.8193	81.93%
CYP2C8 inhibition	+	0.6473	64.73%
CYP inhibitory promiscuity	-	0.8479	84.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5555	55.55%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9297	92.97%
Skin irritation	-	0.7593	75.93%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4757	47.57%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6017	60.17%
skin sensitisation	-	0.8361	83.61%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5937	59.37%
Acute Oral Toxicity (c)	III	0.6011	60.11%
Estrogen receptor binding	+	0.7654	76.54%
Androgen receptor binding	+	0.6302	63.02%
Thyroid receptor binding	+	0.5787	57.87%
Glucocorticoid receptor binding	+	0.6475	64.75%
Aromatase binding	+	0.6758	67.58%
PPAR gamma	+	0.6583	65.83%
Honey bee toxicity	-	0.7350	73.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9590	95.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.15%	97.25%
CHEMBL3524	P56524	Histone deacetylase 4	97.59%	92.97%
CHEMBL1937	Q92769	Histone deacetylase 2	97.48%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.50%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.89%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	94.46%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.09%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.74%	93.03%
CHEMBL228	P31645	Serotonin transporter	93.15%	95.51%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.40%	89.34%
CHEMBL2443	P49862	Kallikrein 7	91.66%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.87%	93.00%
CHEMBL1902	P62942	FK506-binding protein 1A	90.68%	97.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.57%	96.90%
CHEMBL1801	P00747	Plasminogen	90.51%	92.44%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.34%	98.05%
CHEMBL3691	Q13822	Autotaxin	90.04%	96.39%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.91%	96.38%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.11%	82.38%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.96%	97.64%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.88%	96.39%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.58%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.32%	99.23%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	86.81%	94.36%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.19%	93.65%
CHEMBL221	P23219	Cyclooxygenase-1	86.12%	90.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.60%	91.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.29%	99.18%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.92%	97.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.75%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	84.06%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	83.36%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.65%	96.67%
CHEMBL3384	Q16512	Protein kinase N1	82.42%	80.71%
CHEMBL230	P35354	Cyclooxygenase-2	82.08%	89.63%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.08%	88.56%
CHEMBL4071	P08311	Cathepsin G	81.98%	94.64%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.71%	90.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.66%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	81.34%	97.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.29%	98.99%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.27%	86.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.09%	90.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.26%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44560370
• LOTUS: LTS0157221
• wikiData: Q105342638