Streptocidin A

Details

• Internal ID: ea966efe-b1f5-4bef-8f60-16d54b522779
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-24-(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/C65H90N14O13/c1-35(2)28-46-59(86)77-51(31-38-14-8-7-9-15-38)65(92)79-27-13-19-52(79)63(90)76-47(29-36(3)4)58(85)74-49(32-40-34-69-43-17-11-10-16-42(40)43)60(87)75-50(33-54(68)82)61(88)70-45(24-25-53(67)81)57(84)73-48(30-39-20-22-41(80)23-21-39)62(89)78-55(37(5)6)64(91)71-44(18-12-26-66)56(83)72-46/h7-11,14-17,20-23,34-37,44-52,55,69,80H,12-13,18-19,24-33,66H2,1-6H3,(H2,67,81)(H2,68,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,85)(H,75,87)(H,76,90)(H,77,86)(H,78,89)/t44-,45-,46-,47-,48-,49+,50-,51+,52-,55-/m0/s1
• InChI Key: CFLSWSZLIXSQDV-ORZFRKGWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₉₀N₁₄O₁₃
• Molecular Weight: 1275.50 g/mol
• Exact Mass: 1274.68117898 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 14
• H-Bond Donor: 14
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9140	91.40%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5474	54.74%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.7458	74.58%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9581	95.81%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.8811	88.11%
CYP3A4 substrate	+	0.7261	72.61%
CYP2C9 substrate	-	0.8106	81.06%
CYP2D6 substrate	-	0.7530	75.30%
CYP3A4 inhibition	-	0.7128	71.28%
CYP2C9 inhibition	-	0.7631	76.31%
CYP2C19 inhibition	-	0.7768	77.68%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.9388	93.88%
CYP2C8 inhibition	+	0.7033	70.33%
CYP inhibitory promiscuity	-	0.6493	64.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6237	62.37%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7964	79.64%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3591	35.91%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6308	63.08%
skin sensitisation	-	0.8979	89.79%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7896	78.96%
Acute Oral Toxicity (c)	III	0.5805	58.05%
Estrogen receptor binding	+	0.7313	73.13%
Androgen receptor binding	+	0.5517	55.17%
Thyroid receptor binding	+	0.6207	62.07%
Glucocorticoid receptor binding	+	0.7017	70.17%
Aromatase binding	+	0.6918	69.18%
PPAR gamma	+	0.7903	79.03%
Honey bee toxicity	-	0.7536	75.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7608	76.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.49%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.89%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	97.07%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.73%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.45%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.00%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.88%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.74%	90.08%
CHEMBL5805	Q9NR97	Toll-like receptor 8	93.62%	96.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.98%	82.38%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.27%	88.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.23%	91.71%
CHEMBL1293287	P14735	Insulin-degrading enzyme	88.35%	88.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.90%	96.47%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	87.32%	90.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.13%	96.11%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.57%	95.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.13%	99.18%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.35%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.79%	99.17%
CHEMBL3524	P56524	Histone deacetylase 4	84.53%	92.97%
CHEMBL217	P14416	Dopamine D2 receptor	83.72%	95.62%
CHEMBL333	P08253	Matrix metalloproteinase-2	83.48%	96.31%
CHEMBL1937	Q92769	Histone deacetylase 2	82.11%	94.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.67%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.30%	94.62%
CHEMBL1902	P62942	FK506-binding protein 1A	81.27%	97.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.99%	85.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	80.89%	99.09%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.89%	96.69%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.81%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.81%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11804470
• LOTUS: LTS0072309
• wikiData: Q104956716