Streptocarbazole E

Details

• Internal ID: 5922dde4-f156-4666-9744-882c1883f7ee
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2R,4R,5S,6S)-5,6,23-trihydroxy-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaen-18-one
• InChI: InChI=1S/C26H21N3O5/c1-11-24(31)26(33)9-18(34-11)28-16-7-6-12(30)8-14(16)20-21-15(10-27-25(21)32)19-13-4-2-3-5-17(13)29(26)23(19)22(20)28/h2-8,11,18,24,30-31,33H,9-10H2,1H3,(H,27,32)/t11-,18-,24+,26+/m1/s1
• InChI Key: NEPZGORZKOUWMU-BWNIXSQGSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₁N₃O₅
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.14812078 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• Streptocarbazole E
• BDBM50465335

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7591	75.91%
Caco-2	-	0.7560	75.60%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3587	35.87%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9066	90.66%
BSEP inhibitior	+	0.8848	88.48%
P-glycoprotein inhibitior	-	0.4473	44.73%
P-glycoprotein substrate	+	0.8272	82.72%
CYP3A4 substrate	+	0.6805	68.05%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.8670	86.70%
CYP2C9 inhibition	-	0.7762	77.62%
CYP2C19 inhibition	-	0.8175	81.75%
CYP2D6 inhibition	-	0.8858	88.58%
CYP1A2 inhibition	-	0.6903	69.03%
CYP2C8 inhibition	+	0.6456	64.56%
CYP inhibitory promiscuity	-	0.7036	70.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9464	94.64%
Skin irritation	-	0.7993	79.93%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6559	65.59%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6351	63.51%
skin sensitisation	-	0.8692	86.92%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7077	70.77%
Acute Oral Toxicity (c)	III	0.5424	54.24%
Estrogen receptor binding	+	0.8001	80.01%
Androgen receptor binding	+	0.7003	70.03%
Thyroid receptor binding	+	0.5795	57.95%
Glucocorticoid receptor binding	+	0.7734	77.34%
Aromatase binding	+	0.7247	72.47%
PPAR gamma	+	0.8176	81.76%
Honey bee toxicity	-	0.8345	83.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.7134	71.34%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2973	O75116	Rho-associated protein kinase 2	970 nM; 340 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.48%	89.00%
CHEMBL3384	Q16512	Protein kinase N1	97.74%	80.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.05%	83.10%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	95.19%	85.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.17%	91.79%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	94.79%	91.83%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	94.70%	81.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.94%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	93.75%	80.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.17%	87.16%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	93.09%	80.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	92.51%	83.65%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.47%	95.64%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	92.27%	94.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	88.61%	88.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.14%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.41%	93.99%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.96%	92.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.27%	91.07%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.12%	91.38%
CHEMBL299	P17252	Protein kinase C alpha	85.83%	98.03%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	84.84%	89.23%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	84.09%	96.00%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	83.90%	97.03%
CHEMBL2801	Q13557	CaM kinase II delta	83.84%	84.49%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.61%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.19%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.66%	90.00%
CHEMBL2535	P11166	Glucose transporter	82.52%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.52%	99.15%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	82.29%	89.32%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.83%	93.03%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.81%	96.39%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	80.57%	96.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589938
• LOTUS: LTS0119094
• wikiData: Q105178106