Laterocidine

Details

• Internal ID: 1dd3ce15-2aa1-4ae2-bb33-7c8a0ced4af2
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2S)-5-amino-1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[(9S,12S,15S,16R)-9-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-7-methyloctanamide
• InChI: InChI=1S/C78H113N19O18/c1-6-44(4)67-77(113)95-60(36-62(82)100)70(106)86-39-64(102)85-41-66(104)115-45(5)68(78(114)96-67)97-75(111)59(35-48-38-84-53-21-13-11-19-51(48)53)93-71(107)55(23-15-31-80)88-65(103)40-87-69(105)54(22-14-30-79)90-72(108)56(24-16-32-81)91-74(110)58(34-47-37-83-52-20-12-10-18-50(47)52)94-73(109)57(33-46-26-28-49(99)29-27-46)92-76(112)61(42-98)89-63(101)25-9-7-8-17-43(2)3/h10-13,18-21,26-29,37-38,43-45,54-61,67-68,83-84,98-99H,6-9,14-17,22-25,30-36,39-42,79-81H2,1-5H3,(H2,82,100)(H,85,102)(H,86,106)(H,87,105)(H,88,103)(H,89,101)(H,90,108)(H,91,110)(H,92,112)(H,93,107)(H,94,109)(H,95,113)(H,96,114)(H,97,111)/t44-,45+,54-,55+,56+,57+,58+,59-,60-,61+,67-,68-/m0/s1
• InChI Key: MIUUXMLKAKRFMK-PCBFYWCHSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₈H₁₁₃N₁₉O₁₈
• Molecular Weight: 1604.80 g/mol
• Exact Mass: 1603.85109783 g/mol
• Topological Polar Surface Area (TPSA): 598.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -2.74
• H-Bond Acceptor: 21
• H-Bond Donor: 21
• Rotatable Bonds: 43

Synonyms

• CHEMBL4878048

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9199	91.99%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Nucleus	0.3694	36.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8296	82.96%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.6267	62.67%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9785	97.85%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8866	88.66%
CYP3A4 substrate	+	0.7477	74.77%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.7908	79.08%
CYP3A4 inhibition	-	0.5406	54.06%
CYP2C9 inhibition	-	0.9016	90.16%
CYP2C19 inhibition	-	0.8531	85.31%
CYP2D6 inhibition	-	0.8629	86.29%
CYP1A2 inhibition	-	0.9293	92.93%
CYP2C8 inhibition	+	0.8231	82.31%
CYP inhibitory promiscuity	-	0.7438	74.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5961	59.61%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7829	78.29%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7201	72.01%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6541	65.41%
skin sensitisation	-	0.8764	87.64%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6555	65.55%
Acute Oral Toxicity (c)	III	0.5967	59.67%
Estrogen receptor binding	-	0.5449	54.49%
Androgen receptor binding	+	0.7407	74.07%
Thyroid receptor binding	+	0.7889	78.89%
Glucocorticoid receptor binding	+	0.8356	83.56%
Aromatase binding	+	0.8229	82.29%
PPAR gamma	+	0.7496	74.96%
Honey bee toxicity	-	0.6461	64.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9418	94.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.73%	96.61%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.86%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.20%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	97.84%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.52%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.45%	93.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.31%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.95%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.86%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	95.06%	96.28%
CHEMBL2535	P11166	Glucose transporter	94.74%	98.75%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.54%	94.66%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.22%	88.56%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	94.12%	82.86%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.97%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.93%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.43%	96.90%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.42%	91.81%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.40%	93.99%
CHEMBL236	P41143	Delta opioid receptor	92.16%	99.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.73%	91.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.61%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.22%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.68%	94.45%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.27%	100.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.23%	96.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.05%	95.83%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.97%	95.00%
CHEMBL259	P32245	Melanocortin receptor 4	89.29%	95.38%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.81%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	87.45%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.13%	89.33%
CHEMBL3176	O43603	Galanin receptor 2	86.92%	98.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.14%	88.42%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.09%	96.47%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.41%	82.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.33%	95.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.97%	96.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.86%	89.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.25%	94.80%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	83.78%	98.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.57%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.93%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.13%	91.38%
CHEMBL2996	Q05655	Protein kinase C delta	81.54%	97.79%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.36%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	81.34%	93.18%
CHEMBL3401	O75469	Pregnane X receptor	81.03%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.56%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684560
• LOTUS: LTS0134401
• wikiData: Q105165245