Anacyclamide B10

Details

• Internal ID: fb79ca9f-10cc-43ce-90ec-9d984ebf6c46
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-12,27,30-tris(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3,24-di(propan-2-yl)-1,4,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.06,10]hexatriacontane-2,5,11,14,17,20,23,26,29,32-decone
• InChI: InChI=1S/C48H71N11O13/c1-7-26(6)39-46(70)52-30(18-27-19-49-29-13-9-8-12-28(27)29)40(64)50-20-36(63)51-33(23-62)47(71)58-16-10-15-35(58)44(68)56-38(25(4)5)48(72)59-17-11-14-34(59)43(67)54-31(21-60)41(65)53-32(22-61)42(66)55-37(24(2)3)45(69)57-39/h8-9,12-13,19,24-26,30-35,37-39,49,60-62H,7,10-11,14-18,20-23H2,1-6H3,(H,50,64)(H,51,63)(H,52,70)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,69)/t26-,30-,31-,32-,33-,34-,35-,37-,38-,39-/m0/s1
• InChI Key: MCCUWDDIGYHSMP-JQDZCNFNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₁N₁₁O₁₃
• Molecular Weight: 1010.10 g/mol
• Exact Mass: 1009.52328136 g/mol
• Topological Polar Surface Area (TPSA): 350.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): -3.45
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 9

Synonyms

• DTXSID601046526

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9441	94.41%
Caco-2	-	0.8697	86.97%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5854	58.54%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.8524	85.24%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.8080	80.80%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9715	97.15%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.8278	82.78%
CYP3A4 substrate	+	0.6948	69.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8119	81.19%
CYP3A4 inhibition	-	0.9214	92.14%
CYP2C9 inhibition	-	0.8990	89.90%
CYP2C19 inhibition	-	0.9110	91.10%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.9130	91.30%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9333	93.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6512	65.12%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.7889	78.89%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3648	36.48%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.8971	89.71%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5056	50.56%
Acute Oral Toxicity (c)	III	0.5758	57.58%
Estrogen receptor binding	+	0.8088	80.88%
Androgen receptor binding	+	0.6065	60.65%
Thyroid receptor binding	+	0.5791	57.91%
Glucocorticoid receptor binding	+	0.5784	57.84%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.7783	77.83%
Honey bee toxicity	-	0.8044	80.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7466	74.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.18%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.39%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.96%	88.56%
CHEMBL3524	P56524	Histone deacetylase 4	96.50%	92.97%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.54%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.13%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.68%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	92.72%	94.75%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	92.56%	99.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL2443	P49862	Kallikrein 7	91.22%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.04%	95.89%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	90.65%	96.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.78%	95.83%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.76%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.65%	92.62%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.54%	92.12%
CHEMBL4071	P08311	Cathepsin G	88.37%	94.64%
CHEMBL255	P29275	Adenosine A2b receptor	87.75%	98.59%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.68%	96.39%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.41%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.12%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.65%	82.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.53%	99.18%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.47%	92.67%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.18%	91.81%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.74%	95.56%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	82.35%	97.50%
CHEMBL1902	P62942	FK506-binding protein 1A	81.61%	97.05%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.42%	89.62%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.02%	94.66%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.76%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684865
• LOTUS: LTS0166221
• wikiData: Q105161099