Oscillacyclamide A

Details

• Internal ID: d8f8e196-5c9b-4cfc-ba5c-6e9954151b06
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-51-(carboxymethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecaoxo-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),8(57),10,30(56),32,52(55)-hexaen-20-yl]acetic acid
• InChI: InChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72+/m0/s1
• InChI Key: DECBPJPIDHVROG-LEKXQQIESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₇H₁₀₉N₂₁O₂₂S₃
• Molecular Weight: 1897.10 g/mol
• Exact Mass: 1895.72181771 g/mol
• Topological Polar Surface Area (TPSA): 756.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 27
• H-Bond Donor: 22
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9279	92.79%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5529	55.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8241	82.41%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.9220	92.20%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9731	97.31%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8655	86.55%
CYP3A4 substrate	+	0.7483	74.83%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8392	83.92%
CYP3A4 inhibition	-	0.8275	82.75%
CYP2C9 inhibition	-	0.7540	75.40%
CYP2C19 inhibition	-	0.6417	64.17%
CYP2D6 inhibition	-	0.8790	87.90%
CYP1A2 inhibition	-	0.7563	75.63%
CYP2C8 inhibition	+	0.8351	83.51%
CYP inhibitory promiscuity	+	0.5159	51.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5526	55.26%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7605	76.05%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7187	71.87%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8486	84.86%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7259	72.59%
Acute Oral Toxicity (c)	III	0.5875	58.75%
Estrogen receptor binding	-	0.5954	59.54%
Androgen receptor binding	+	0.7722	77.22%
Thyroid receptor binding	+	0.8373	83.73%
Glucocorticoid receptor binding	+	0.8626	86.26%
Aromatase binding	+	0.8328	83.28%
PPAR gamma	+	0.7844	78.44%
Honey bee toxicity	-	0.6546	65.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9675	96.75%

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	99.80%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.42%	93.10%
CHEMBL2581	P07339	Cathepsin D	99.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.87%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	98.53%	94.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.72%	91.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.43%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.78%	95.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.77%	88.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.89%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.78%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.78%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	94.54%	89.44%
CHEMBL3038469	P24941	CDK2/Cyclin A	94.47%	91.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.92%	96.90%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	93.54%	83.10%
CHEMBL2996	Q05655	Protein kinase C delta	93.28%	97.79%
CHEMBL4071	P08311	Cathepsin G	93.17%	94.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.72%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.41%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	92.14%	95.93%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	92.07%	82.86%
CHEMBL1949	P62937	Cyclophilin A	91.83%	98.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.12%	99.15%
CHEMBL3891	P07384	Calpain 1	90.98%	93.04%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	89.95%	96.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.47%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.14%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.71%	89.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.41%	95.83%
CHEMBL255	P29275	Adenosine A2b receptor	87.29%	98.59%
CHEMBL2535	P11166	Glucose transporter	86.80%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.13%	93.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.05%	97.53%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.04%	93.03%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.82%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.08%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.28%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.07%	97.29%
CHEMBL3384	Q16512	Protein kinase N1	83.08%	80.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.49%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.35%	92.68%
CHEMBL1255126	O15151	Protein Mdm4	81.85%	90.20%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.39%	94.97%
CHEMBL3401	O75469	Pregnane X receptor	81.13%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.74%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.41%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683709
• LOTUS: LTS0175360
• wikiData: Q104977101