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1-Hydroxy-4-[[4-hydroxy-2-methyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

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 9b0f0c2e-2add-48a9-adfc-c6eef13eb61a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name 1-hydroxy-4-[[4-hydroxy-2-methyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILES (Canonical) CC1C(=O)N2C(N1C3C(C(C(C(O3)CO)O)O)O)C(C4=CC=CC=C42)(CC5C(=O)NC(C6=NC7=CC=CC=C7C(=O)N56)(C)O)O
SMILES (Isomeric) CC1C(=O)N2C(N1C3C(C(C(C(O3)CO)O)O)O)C(C4=CC=CC=C42)(CC5C(=O)NC(C6=NC7=CC=CC=C7C(=O)N56)(C)O)O
InChI InChI=1S/C30H33N5O10/c1-13-24(41)35-17-10-6-4-8-15(17)30(44,28(35)33(13)26-22(39)21(38)20(37)19(12-36)45-26)11-18-23(40)32-29(2,43)27-31-16-9-5-3-7-14(16)25(42)34(18)27/h3-10,13,18-22,26,28,36-39,43-44H,11-12H2,1-2H3,(H,32,40)
InChI Key CFCZBNWOXKZOMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H33N5O10
Molecular Weight 623.60 g/mol
Exact Mass 623.22274227 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.31
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Hydroxy-4-[[4-hydroxy-2-methyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7913 79.13%
Caco-2 - 0.8721 87.21%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Nucleus 0.5003 50.03%
OATP2B1 inhibitior + 0.5739 57.39%
OATP1B1 inhibitior + 0.8215 82.15%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9345 93.45%
BSEP inhibitior + 0.9280 92.80%
P-glycoprotein inhibitior + 0.6762 67.62%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.7001 70.01%
CYP2C9 substrate - 0.7946 79.46%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.8903 89.03%
CYP2C9 inhibition - 0.8751 87.51%
CYP2C19 inhibition - 0.9298 92.98%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition - 0.8458 84.58%
CYP2C8 inhibition + 0.6479 64.79%
CYP inhibitory promiscuity - 0.8909 89.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5770 57.70%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9384 93.84%
Skin irritation - 0.7971 79.71%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis + 0.5056 50.56%
Human Ether-a-go-go-Related Gene inhibition + 0.6572 65.72%
Micronuclear + 0.9700 97.00%
Hepatotoxicity + 0.5455 54.55%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.4891 48.91%
Acute Oral Toxicity (c) III 0.6359 63.59%
Estrogen receptor binding + 0.7988 79.88%
Androgen receptor binding + 0.7182 71.82%
Thyroid receptor binding + 0.6062 60.62%
Glucocorticoid receptor binding + 0.7029 70.29%
Aromatase binding + 0.5714 57.14%
PPAR gamma + 0.7577 75.77%
Honey bee toxicity - 0.7828 78.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.5358 53.58%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.95% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.83% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.64% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.74% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.41% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 87.80% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 85.65% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.93% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.39% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.28% 96.39%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.62% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.34% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.60% 95.83%

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 163085072
LOTUS LTS0087163
wikiData Q103817674