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Acetylstaurosporine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 80873059-6d1f-467f-b16e-9a11c8f1fcbb
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H28N4O4/c1-15(35)32(3)21-13-22-33-19-11-7-5-9-16(19)24-25-18(14-31-29(25)36)23-17-10-6-8-12-20(17)34(27(23)26(24)33)30(2,38-22)28(21)37-4/h5-12,21-22,28H,13-14H2,1-4H3,(H,31,36)/t21-,22-,28-,30+/m1/s1
InChI Key GRENHRYHWHSBLM-OCGXLOOESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28N4O4
Molecular Weight 508.60 g/mol
Exact Mass 508.21105539 g/mol
Topological Polar Surface Area (TPSA) 77.70 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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4'-N-Acetylstaurosporine
F6LFT9F3UZ
CHEMBL4764299
2173322-11-5
Acetamide, N-((9S,10R,11R,13R)-2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-
N-((9S,10R,11R,13R)-2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylacetamide
UNII-F6LFT9F3UZ
SCHEMBL22765529
BDBM50547709

2D Structure

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2D Structure of Acetylstaurosporine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7144 71.44%
Caco-2 - 0.6972 69.72%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5478 54.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8759 87.59%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8359 83.59%
BSEP inhibitior + 0.9748 97.48%
P-glycoprotein inhibitior + 0.8895 88.95%
P-glycoprotein substrate + 0.8981 89.81%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 0.5712 57.12%
CYP2D6 substrate - 0.8782 87.82%
CYP3A4 inhibition - 0.5938 59.38%
CYP2C9 inhibition - 0.6041 60.41%
CYP2C19 inhibition - 0.7036 70.36%
CYP2D6 inhibition - 0.9313 93.13%
CYP1A2 inhibition - 0.7245 72.45%
CYP2C8 inhibition + 0.6821 68.21%
CYP inhibitory promiscuity - 0.5236 52.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6052 60.52%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9587 95.87%
Skin irritation - 0.7993 79.93%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8164 81.64%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6539 65.39%
skin sensitisation - 0.8966 89.66%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5303 53.03%
Acute Oral Toxicity (c) III 0.6212 62.12%
Estrogen receptor binding + 0.7925 79.25%
Androgen receptor binding + 0.6638 66.38%
Thyroid receptor binding + 0.6484 64.84%
Glucocorticoid receptor binding + 0.8553 85.53%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.6954 69.54%
Honey bee toxicity - 0.6673 66.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.4808 48.08%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 99.36% 81.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.12% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 98.58% 80.00%
CHEMBL3384 Q16512 Protein kinase N1 98.03% 80.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.99% 95.64%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 97.48% 96.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 97.19% 83.10%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 96.97% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.93% 89.00%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 96.86% 90.48%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.66% 94.45%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 96.52% 88.81%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 96.49% 83.65%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 96.41% 89.23%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL2801 Q13557 CaM kinase II delta 96.16% 84.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.39% 95.56%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 94.78% 91.83%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 94.61% 88.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 94.04% 80.00%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 93.81% 94.29%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.65% 87.16%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.04% 90.08%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 92.94% 81.58%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 92.45% 96.47%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.33% 91.79%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 92.21% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.29% 95.89%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.42% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.23% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 90.12% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.10% 93.03%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.79% 96.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 88.70% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.08% 99.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.08% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.91% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.28% 85.30%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.17% 89.44%
CHEMBL3820 P35557 Hexokinase type IV 86.83% 91.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.60% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.28% 91.07%
CHEMBL2535 P11166 Glucose transporter 86.04% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.42% 88.56%
CHEMBL4208 P20618 Proteasome component C5 84.44% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.40% 97.09%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 82.97% 82.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.90% 93.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.88% 95.36%
CHEMBL340 P08684 Cytochrome P450 3A4 81.28% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.19% 97.25%
CHEMBL2527 O96017 Serine/threonine-protein kinase Chk2 81.04% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 101644397
LOTUS LTS0127888
wikiData Q105015832