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ethyl (15R,16S,18R)-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate

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 a3f7040a-51a4-4850-b043-ee2cfa7c81aa
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name ethyl (15R,16S,18R)-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H21N3O7/c1-3-37-26(35)28(36)11-17-30-15-7-5-4-6-13(15)18-20-21(25(34)29-24(20)33)19-14-10-12(32)8-9-16(14)31(23(19)22(18)30)27(28,2)38-17/h4-10,17,32,36H,3,11H2,1-2H3,(H,29,33,34)/t17-,27-,28-/m1/s1
InChI Key LJOOYJUOJXUSEB-SGNOPVRASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H21N3O7
Molecular Weight 511.50 g/mol
Exact Mass 511.13795002 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl (15R,16S,18R)-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9255 92.55%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5613 56.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9472 94.72%
P-glycoprotein inhibitior + 0.6230 62.30%
P-glycoprotein substrate + 0.6466 64.66%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.5561 55.61%
CYP2C9 inhibition - 0.8371 83.71%
CYP2C19 inhibition - 0.8470 84.70%
CYP2D6 inhibition - 0.9036 90.36%
CYP1A2 inhibition - 0.7190 71.90%
CYP2C8 inhibition + 0.7968 79.68%
CYP inhibitory promiscuity + 0.6129 61.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5817 58.17%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9390 93.90%
Skin irritation - 0.8044 80.44%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5817 58.17%
Micronuclear + 0.8359 83.59%
Hepatotoxicity + 0.6329 63.29%
skin sensitisation - 0.8769 87.69%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8498 84.98%
Acute Oral Toxicity (c) III 0.5515 55.15%
Estrogen receptor binding + 0.8316 83.16%
Androgen receptor binding + 0.7907 79.07%
Thyroid receptor binding + 0.5353 53.53%
Glucocorticoid receptor binding + 0.7800 78.00%
Aromatase binding + 0.7138 71.38%
PPAR gamma + 0.7016 70.16%
Honey bee toxicity - 0.8040 80.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9386 93.86%

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 99.46% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.77% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.98% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.86% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.75% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.98% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.17% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.91% 86.33%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 93.88% 80.00%
CHEMBL3384 Q16512 Protein kinase N1 93.58% 80.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.55% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.75% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.71% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.14% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 88.13% 98.03%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 88.06% 80.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.05% 85.11%
CHEMBL1937 Q92769 Histone deacetylase 2 87.51% 94.75%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.70% 87.16%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.08% 90.08%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.70% 83.10%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.53% 92.67%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.25% 91.79%
CHEMBL2801 Q13557 CaM kinase II delta 84.11% 84.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.56% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.42% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.17% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.80% 91.71%

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 100997437
LOTUS LTS0178911
wikiData Q105152692