3-Hydroxy-2-methyl-4-(methylamino)-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

Details

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Internal ID 95f346ee-6167-4ca3-8ec7-f21b9b08dab9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 3-hydroxy-2-methyl-4-(methylamino)-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) CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)O
SMILES (Isomeric) CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)O
InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)
InChI Key YFYYWLWHOINTHH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H24N4O3
Molecular Weight 452.50 g/mol
Exact Mass 452.18484064 g/mol
Topological Polar Surface Area (TPSA) 80.40 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-2-methyl-4-(methylamino)-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 + 0.7118 71.18%
Caco-2 - 0.7618 76.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4654 46.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8986 89.86%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9442 94.42%
P-glycoprotein inhibitior + 0.5851 58.51%
P-glycoprotein substrate + 0.8667 86.67%
CYP3A4 substrate + 0.6883 68.83%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7412 74.12%
CYP3A4 inhibition - 0.7473 74.73%
CYP2C9 inhibition - 0.7722 77.22%
CYP2C19 inhibition - 0.7947 79.47%
CYP2D6 inhibition - 0.8112 81.12%
CYP1A2 inhibition - 0.7219 72.19%
CYP2C8 inhibition + 0.6205 62.05%
CYP inhibitory promiscuity - 0.8101 81.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6391 63.91%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9901 99.01%
Skin irritation - 0.7825 78.25%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis + 0.6882 68.82%
Human Ether-a-go-go-Related Gene inhibition - 0.3664 36.64%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6594 65.94%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6295 62.95%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.6989 69.89%
Androgen receptor binding + 0.6131 61.31%
Thyroid receptor binding + 0.6186 61.86%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.7210 72.10%
PPAR gamma + 0.8189 81.89%
Honey bee toxicity - 0.7493 74.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.6970 69.70%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.74% 81.14%
CHEMBL3384 Q16512 Protein kinase N1 98.65% 80.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.32% 85.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 98.18% 83.10%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 97.87% 88.81%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 97.60% 91.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.59% 94.45%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 97.56% 87.16%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 97.35% 91.83%
CHEMBL2801 Q13557 CaM kinase II delta 97.20% 84.49%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 97.16% 89.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 97.11% 80.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 96.75% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.62% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.42% 95.56%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 96.27% 95.42%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 95.15% 97.03%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 94.93% 90.48%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 94.89% 96.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.74% 93.03%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 94.55% 80.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 94.25% 95.83%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 93.88% 94.29%
CHEMBL2581 P07339 Cathepsin D 93.87% 98.95%
CHEMBL1936 P10721 Stem cell growth factor receptor 93.56% 84.17%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 92.80% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 92.21% 98.03%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.19% 85.30%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 91.68% 81.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.99% 95.89%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 90.81% 91.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.77% 96.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 90.70% 83.65%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.50% 91.38%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 90.28% 97.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.03% 90.95%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 90.02% 88.00%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 89.75% 97.95%
CHEMBL255 P29275 Adenosine A2b receptor 89.69% 98.59%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.62% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.58% 93.99%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.54% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.22% 91.07%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 88.85% 82.50%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 88.72% 96.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 88.43% 92.26%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.10% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.88% 95.64%
CHEMBL221 P23219 Cyclooxygenase-1 86.83% 90.17%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.74% 96.39%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 84.77% 97.15%
CHEMBL3820 P35557 Hexokinase type IV 84.72% 91.96%
CHEMBL4208 P20618 Proteasome component C5 84.52% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.40% 86.33%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.40% 95.52%
CHEMBL2527 O96017 Serine/threonine-protein kinase Chk2 83.71% 97.50%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 83.30% 89.32%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 83.16% 95.70%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 83.15% 96.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.83% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.64% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.47% 94.00%
CHEMBL2599 P43405 Tyrosine-protein kinase SYK 81.00% 97.77%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.94% 82.86%
CHEMBL2637 P53779 c-Jun N-terminal kinase 3 80.61% 92.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.40% 92.67%

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.
Ziziphus jujuba
Ziziphus rugosa

Cross-Links

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PubChem 5230524
LOTUS LTS0171219
wikiData Q104394311