Ralstonin C

Details

• Internal ID: 4c4e2f11-e5b0-4666-aa20-c825a9edabb1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (Z,2S,3S)-3-amino-2-hydroxy-N-[(2S,3R)-3-hydroxy-1-[[(1S,2S)-1-hydroxy-3-[[(2S)-3-hydroxy-1-[[(2S)-4-hydroxy-1-[[2-[[(7R,16S,19R)-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-16-propan-2-yl-1-oxa-5,8,11,14,17-pentazacyclohenicos-19-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]icos-13-enamide
• SMILES (Canonical): CCCCCCC=CCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC(C(C1=CC=C(C=C1)O)O)C(=O)NC(CO)C(=O)NC(CCO)C(=O)NCC(=O)NC2CCOC(=O)CCNC(=O)C(NC(=O)CNC(=O)C(=C)NC(=O)C(NC2=O)C(C)C)C)O)N
• SMILES (Isomeric): CCCCCC/C=C\CCCCCCCCC[C@@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C1=CC=C(C=C1)O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCO)C(=O)NCC(=O)N[C@@H]2CCOC(=O)CCNC(=O)[C@H](NC(=O)CNC(=O)C(=C)NC(=O)[C@@H](NC2=O)C(C)C)C)O)N
• InChI: InChI=1S/C62H100N12O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-42(63)53(83)62(92)73-50(39(6)77)60(90)74-51(52(82)40-23-25-41(78)26-24-40)61(91)71-45(35-76)58(88)70-43(28-31-75)56(86)66-34-47(80)69-44-29-32-93-48(81)27-30-64-54(84)37(4)67-46(79)33-65-55(85)38(5)68-59(89)49(36(2)3)72-57(44)87/h12-13,23-26,36-37,39,42-45,49-53,75-78,82-83H,5,7-11,14-22,27-35,63H2,1-4,6H3,(H,64,84)(H,65,85)(H,66,86)(H,67,79)(H,68,89)(H,69,80)(H,70,88)(H,71,91)(H,72,87)(H,73,92)(H,74,90)/b13-12-/t37-,39-,42+,43+,44-,45+,49+,50+,51+,52+,53+/m1/s1
• InChI Key: CDVJNSDMXJSROS-QWUKGXDJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀N₁₂O₁₉
• Molecular Weight: 1317.50 g/mol
• Exact Mass: 1316.72276901 g/mol
• Topological Polar Surface Area (TPSA): 494.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -2.71
• H-Bond Acceptor: 20
• H-Bond Donor: 18
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7063	70.63%
Caco-2	-	0.8617	86.17%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5279	52.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7996	79.96%
OATP1B3 inhibitior	+	0.9139	91.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9259	92.59%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8615	86.15%
CYP3A4 substrate	+	0.7456	74.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8243	82.43%
CYP3A4 inhibition	+	0.7123	71.23%
CYP2C9 inhibition	-	0.8807	88.07%
CYP2C19 inhibition	-	0.8611	86.11%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	-	0.8699	86.99%
CYP2C8 inhibition	+	0.8281	82.81%
CYP inhibitory promiscuity	-	0.9541	95.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5781	57.81%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7561	75.61%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7196	71.96%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5394	53.94%
skin sensitisation	-	0.8376	83.76%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6135	61.35%
Acute Oral Toxicity (c)	III	0.6686	66.86%
Estrogen receptor binding	+	0.6023	60.23%
Androgen receptor binding	+	0.7380	73.80%
Thyroid receptor binding	+	0.6368	63.68%
Glucocorticoid receptor binding	+	0.7341	73.41%
Aromatase binding	+	0.7395	73.95%
PPAR gamma	+	0.7493	74.93%
Honey bee toxicity	-	0.6835	68.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5288	52.88%
Fish aquatic toxicity	+	0.9444	94.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.69%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.49%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.17%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.92%	93.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.86%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.56%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.16%	94.66%
CHEMBL299	P17252	Protein kinase C alpha	97.08%	98.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	96.75%	92.88%
CHEMBL259	P32245	Melanocortin receptor 4	95.95%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.80%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	94.54%	94.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	94.50%	89.67%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.36%	88.56%
CHEMBL230	P35354	Cyclooxygenase-2	93.88%	89.63%
CHEMBL236	P41143	Delta opioid receptor	93.62%	99.35%
CHEMBL3524	P56524	Histone deacetylase 4	93.37%	92.97%
CHEMBL2514	O95665	Neurotensin receptor 2	92.55%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.43%	89.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.20%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.07%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.91%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.85%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	91.71%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.42%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.27%	95.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.75%	88.42%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.19%	83.10%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.26%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.73%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.99%	97.29%
CHEMBL255	P29275	Adenosine A2b receptor	87.77%	98.59%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.10%	91.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.98%	96.90%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.80%	96.67%
CHEMBL242	Q92731	Estrogen receptor beta	85.77%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.74%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.63%	97.14%
CHEMBL1075317	P61964	WD repeat-containing protein 5	85.53%	96.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.37%	95.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.14%	91.81%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.51%	96.11%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.89%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.44%	95.93%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.98%	91.71%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.85%	96.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.70%	97.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.56%	94.33%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.54%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.45%	95.83%
CHEMBL3384	Q16512	Protein kinase N1	82.14%	80.71%
CHEMBL1255126	O15151	Protein Mdm4	81.65%	90.20%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.62%	85.00%
CHEMBL4581	P52732	Kinesin-like protein 1	81.49%	93.18%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.05%	98.57%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.44%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.36%	99.23%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.04%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682339
• LOTUS: LTS0124918
• wikiData: Q104955231