(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone

Details

• Internal ID: 8bee0a31-9429-40d8-a31f-1e212cb73729
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
• SMILES (Canonical): CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O
• SMILES (Isomeric): C[C@H]1C(=O)N[C@@H]2CC3=C(NC4=CC=CC=C34)SC[C@H](C(=O)N5C[C@@H](C[C@@H]5C(=O)N1)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)C[C@@](C)(CO)O)C)[C@H](C)O
• InChI: InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16+,17-,18+,22+,23+,24+,25+,26-,35-/m0/s1
• InChI Key: KPKZJLCSROULON-GUOUIOFESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈N₈O₁₁S
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.31632555 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -3.75
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7554	75.54%
Caco-2	-	0.8775	87.75%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4800	48.00%
OATP2B1 inhibitior	-	0.5130	51.30%
OATP1B1 inhibitior	+	0.8116	81.16%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9080	90.80%
P-glycoprotein inhibitior	+	0.7195	71.95%
P-glycoprotein substrate	+	0.8087	80.87%
CYP3A4 substrate	+	0.7224	72.24%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8156	81.56%
CYP3A4 inhibition	-	0.7894	78.94%
CYP2C9 inhibition	-	0.7785	77.85%
CYP2C19 inhibition	-	0.6858	68.58%
CYP2D6 inhibition	-	0.8737	87.37%
CYP1A2 inhibition	-	0.7663	76.63%
CYP2C8 inhibition	+	0.6655	66.55%
CYP inhibitory promiscuity	-	0.6662	66.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5773	57.73%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9181	91.81%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	-	0.6108	61.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.6726	67.26%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	-	0.8424	84.24%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6505	65.05%
Acute Oral Toxicity (c)	III	0.5627	56.27%
Estrogen receptor binding	+	0.7968	79.68%
Androgen receptor binding	+	0.7331	73.31%
Thyroid receptor binding	+	0.5772	57.72%
Glucocorticoid receptor binding	+	0.6458	64.58%
Aromatase binding	+	0.6462	64.62%
PPAR gamma	+	0.7790	77.90%
Honey bee toxicity	-	0.7246	72.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7852	78.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.09%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.11%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.59%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.47%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.78%	90.08%
CHEMBL1914	P06276	Butyrylcholinesterase	94.50%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.14%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.71%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.98%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	91.87%	97.05%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.43%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.37%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.49%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.15%	96.47%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.62%	94.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.71%	90.93%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.94%	97.64%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.60%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.71%	93.56%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.65%	98.46%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.25%	82.69%
CHEMBL2535	P11166	Glucose transporter	83.21%	98.75%
CHEMBL1949	P62937	Cyclophilin A	82.79%	98.57%
CHEMBL299	P17252	Protein kinase C alpha	81.56%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.28%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.05%	97.79%
CHEMBL1907	P15144	Aminopeptidase N	80.56%	93.31%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.54%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122173131
• LOTUS: LTS0112229
• wikiData: Q104253116