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(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-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-16-one

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 3bdc3b8b-a028-44c9-8a5f-30d26da4629b
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-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-16-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H21N3O4/c1-26-24(31)17(30)10-18(33-26)28-15-8-4-2-6-12(15)20-21-14(11-27-25(21)32)19-13-7-3-5-9-16(13)29(26)23(19)22(20)28/h2-9,17-18,24,30-31H,10-11H2,1H3,(H,27,32)/t17-,18-,24-,26+/m1/s1
InChI Key ANDHYTBFACIPGQ-FBOFCAQXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C26H21N3O4
Molecular Weight 439.50 g/mol
Exact Mass 439.15320616 g/mol
Topological Polar Surface Area (TPSA) 88.70 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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SCHEMBL12570346
BDBM50547727

2D Structure

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2D Structure of (2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-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-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6887 68.87%
Caco-2 - 0.7682 76.82%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.3739 37.39%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9061 90.61%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9066 90.66%
BSEP inhibitior + 0.9324 93.24%
P-glycoprotein inhibitior - 0.5200 52.00%
P-glycoprotein substrate + 0.7874 78.74%
CYP3A4 substrate + 0.6737 67.37%
CYP2C9 substrate - 0.6148 61.48%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.7850 78.50%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.7548 75.48%
CYP2C8 inhibition + 0.5769 57.69%
CYP inhibitory promiscuity - 0.7766 77.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6167 61.67%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9753 97.53%
Skin irritation - 0.7968 79.68%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.6782 67.82%
Human Ether-a-go-go-Related Gene inhibition - 0.6408 64.08%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6806 68.06%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6355 63.55%
Acute Oral Toxicity (c) III 0.5307 53.07%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.5915 59.15%
Thyroid receptor binding + 0.5489 54.89%
Glucocorticoid receptor binding + 0.7742 77.42%
Aromatase binding + 0.7733 77.33%
PPAR gamma + 0.8378 83.78%
Honey bee toxicity - 0.8019 80.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.7823 78.23%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.32% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.87% 94.45%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.62% 81.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL3384 Q16512 Protein kinase N1 98.03% 80.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 98.00% 83.10%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 97.45% 91.83%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 97.20% 80.00%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 97.15% 89.23%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 96.98% 94.29%
CHEMBL2801 Q13557 CaM kinase II delta 96.74% 84.49%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 96.55% 88.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.45% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.41% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.39% 89.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 96.28% 87.16%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.89% 91.79%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 95.84% 96.64%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 95.69% 90.48%
CHEMBL2581 P07339 Cathepsin D 94.94% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 94.80% 85.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.48% 93.99%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.37% 95.64%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 94.14% 89.32%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.42% 93.03%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.32% 85.30%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 92.36% 80.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.25% 96.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 91.11% 83.65%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 91.06% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.81% 86.33%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 90.00% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.96% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.72% 99.23%
CHEMBL1936 P10721 Stem cell growth factor receptor 89.04% 84.17%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 88.30% 96.47%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.09% 90.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.81% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 87.65% 98.59%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 87.22% 88.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.28% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.09% 90.17%
CHEMBL2599 P43405 Tyrosine-protein kinase SYK 84.78% 97.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.50% 90.08%
CHEMBL3820 P35557 Hexokinase type IV 84.21% 91.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.66% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.54% 92.88%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.49% 95.42%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.12% 82.50%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 80.17% 91.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44178983
LOTUS LTS0009645
wikiData Q104915076