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(2S,3R,4R,6R)-4-[hydroxy(methyl)amino]-3-methoxy-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 01406f06-7ce3-4a56-aae8-988a36f5510f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2S,3R,4R,6R)-4-[hydroxy(methyl)amino]-3-methoxy-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) CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)O)OC
SMILES (Isomeric) C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)O)OC
InChI InChI=1S/C28H26N4O4/c1-28-26(35-3)19(30(2)34)12-20(36-28)31-17-10-6-4-8-14(17)22-23-16(13-29-27(23)33)21-15-9-5-7-11-18(15)32(28)25(21)24(22)31/h4-11,19-20,26,34H,12-13H2,1-3H3,(H,29,33)/t19-,20-,26-,28+/m1/s1
InChI Key GNPBRYWPIIHXSV-BXILDPBISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H26N4O4
Molecular Weight 482.50 g/mol
Exact Mass 482.19540532 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,6R)-4-[hydroxy(methyl)amino]-3-methoxy-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 + 0.6364 63.64%
Caco-2 - 0.6725 67.25%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.3327 33.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7109 71.09%
BSEP inhibitior + 0.9568 95.68%
P-glycoprotein inhibitior + 0.8025 80.25%
P-glycoprotein substrate + 0.8874 88.74%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 0.6219 62.19%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition + 0.5590 55.90%
CYP2C9 inhibition - 0.7209 72.09%
CYP2C19 inhibition - 0.7049 70.49%
CYP2D6 inhibition - 0.8572 85.72%
CYP1A2 inhibition - 0.8006 80.06%
CYP2C8 inhibition + 0.6783 67.83%
CYP inhibitory promiscuity - 0.6319 63.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5629 56.29%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9683 96.83%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis + 0.6846 68.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6676 66.76%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6289 62.89%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5156 51.56%
Acute Oral Toxicity (c) III 0.5665 56.65%
Estrogen receptor binding + 0.7414 74.14%
Androgen receptor binding + 0.6704 67.04%
Thyroid receptor binding + 0.5918 59.18%
Glucocorticoid receptor binding + 0.7714 77.14%
Aromatase binding + 0.7407 74.07%
PPAR gamma + 0.7028 70.28%
Honey bee toxicity - 0.7024 70.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.4904 49.04%

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 99.28% 81.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 98.57% 80.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.44% 85.14%
CHEMBL3384 Q16512 Protein kinase N1 97.68% 80.71%
CHEMBL2801 Q13557 CaM kinase II delta 97.47% 84.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 97.31% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.64% 95.56%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 96.64% 94.29%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 96.50% 88.81%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.36% 95.64%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 96.34% 90.48%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 95.86% 96.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.81% 83.10%
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.38% 94.45%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 95.23% 89.23%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 95.20% 83.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.16% 89.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 95.12% 91.83%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 93.86% 80.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 93.76% 88.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.50% 87.16%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.32% 95.89%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 93.07% 81.58%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.44% 93.99%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.42% 91.79%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 92.36% 96.47%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 91.69% 91.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 91.49% 90.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.46% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.29% 94.00%
CHEMBL3820 P35557 Hexokinase type IV 91.25% 91.96%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 90.96% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 90.92% 95.83%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.92% 91.03%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.43% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.17% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 88.13% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.01% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.94% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.32% 97.14%
CHEMBL6167 O95835 Serine/threonine-protein kinase LATS1 86.19% 98.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.74% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 84.30% 97.79%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 84.19% 82.50%
CHEMBL2527 O96017 Serine/threonine-protein kinase Chk2 83.83% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.27% 93.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.98% 85.30%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.72% 82.86%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.41% 88.56%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.25% 95.36%

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 10480397
LOTUS LTS0134876
wikiData Q105013029