Streptocidin Q

Details

• Internal ID: ed14aa56-d738-4cc0-85ee-3091d0dfc720
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[9-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-3,24-dibenzyl-15-(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
• InChI: InChI=1S/C66H92N14O12/c1-37(2)30-47-60(86)78-52(33-41-20-11-8-12-21-41)66(92)80-29-17-25-53(80)64(90)77-48(31-38(3)4)59(85)74-49(32-40-18-9-7-10-19-40)61(87)76-51(35-55(69)82)62(88)71-46(26-27-54(68)81)58(84)75-50(34-42-36-70-44-23-14-13-22-43(42)44)63(89)79-56(39(5)6)65(91)72-45(57(83)73-47)24-15-16-28-67/h7-14,18-23,36-39,45-53,56,70H,15-17,24-35,67H2,1-6H3,(H2,68,81)(H2,69,82)(H,71,88)(H,72,91)(H,73,83)(H,74,85)(H,75,84)(H,76,87)(H,77,90)(H,78,86)(H,79,89)
• InChI Key: AVPHRVINWIRIKA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₉₂N₁₄O₁₂
• Molecular Weight: 1273.50 g/mol
• Exact Mass: 1272.70191443 g/mol
• Topological Polar Surface Area (TPSA): 410.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 13
• H-Bond Donor: 13
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9207	92.07%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.3982	39.82%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.7858	78.58%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9587	95.87%
P-glycoprotein inhibitior	+	0.7455	74.55%
P-glycoprotein substrate	+	0.8690	86.90%
CYP3A4 substrate	+	0.7184	71.84%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.6350	63.50%
CYP2C19 inhibition	-	0.7341	73.41%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.8890	88.90%
CYP2C8 inhibition	+	0.5626	56.26%
CYP inhibitory promiscuity	-	0.6676	66.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6436	64.36%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8982	89.82%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7121	71.21%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8981	89.81%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7583	75.83%
Acute Oral Toxicity (c)	III	0.6113	61.13%
Estrogen receptor binding	+	0.7543	75.43%
Androgen receptor binding	+	0.5641	56.41%
Thyroid receptor binding	+	0.6143	61.43%
Glucocorticoid receptor binding	+	0.6651	66.51%
Aromatase binding	+	0.7011	70.11%
PPAR gamma	+	0.8131	81.31%
Honey bee toxicity	-	0.7841	78.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7718	77.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.97%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.84%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.76%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.51%	94.45%
CHEMBL5805	Q9NR97	Toll-like receptor 8	94.56%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.63%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.45%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.26%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.99%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.37%	96.47%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	91.32%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.24%	82.38%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.09%	88.56%
CHEMBL4040	P28482	MAP kinase ERK2	90.61%	83.82%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.19%	96.11%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.97%	95.00%
CHEMBL3524	P56524	Histone deacetylase 4	88.90%	92.97%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.57%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.15%	93.03%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.04%	92.32%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.82%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.32%	90.17%
CHEMBL1293287	P14735	Insulin-degrading enzyme	83.59%	88.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.04%	82.69%
CHEMBL4071	P08311	Cathepsin G	82.50%	94.64%
CHEMBL3837	P07711	Cathepsin L	82.15%	96.61%
CHEMBL1902	P62942	FK506-binding protein 1A	80.71%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684624
• LOTUS: LTS0040847
• wikiData: Q104919695