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15-Hydroxy-2',2',16,16-tetramethylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3,3a-dihydroimidazo[1,2-a]indole]-1',9,17-trione

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 e6a02774-8075-4280-b148-6fc618c68e68
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name 15-hydroxy-2',2',16,16-tetramethylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3,3a-dihydroimidazo[1,2-a]indole]-1',9,17-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H26N4O5/c1-24(2)19(32)20-28-16-11-7-5-9-14(16)21(33)31(20)18-13-26(36-27(18,24)35)15-10-6-8-12-17(15)30-22(26)29-25(3,4)23(30)34/h5-12,18,22,29,35H,13H2,1-4H3
InChI Key VBTGWAOZXDRMKD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H26N4O5
Molecular Weight 486.50 g/mol
Exact Mass 486.19031994 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Hydroxy-2',2',16,16-tetramethylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3,3a-dihydroimidazo[1,2-a]indole]-1',9,17-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9101 91.01%
Caco-2 - 0.6776 67.76%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4529 45.29%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8816 88.16%
BSEP inhibitior + 0.8471 84.71%
P-glycoprotein inhibitior + 0.7117 71.17%
P-glycoprotein substrate - 0.5448 54.48%
CYP3A4 substrate + 0.6881 68.81%
CYP2C9 substrate - 0.6003 60.03%
CYP2D6 substrate - 0.8627 86.27%
CYP3A4 inhibition - 0.9660 96.60%
CYP2C9 inhibition - 0.7289 72.89%
CYP2C19 inhibition - 0.7335 73.35%
CYP2D6 inhibition - 0.8955 89.55%
CYP1A2 inhibition - 0.6655 66.55%
CYP2C8 inhibition + 0.4640 46.40%
CYP inhibitory promiscuity - 0.7377 73.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5506 55.06%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9592 95.92%
Skin irritation - 0.8203 82.03%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6165 61.65%
Acute Oral Toxicity (c) III 0.5118 51.18%
Estrogen receptor binding + 0.7965 79.65%
Androgen receptor binding + 0.7207 72.07%
Thyroid receptor binding + 0.7053 70.53%
Glucocorticoid receptor binding + 0.7371 73.71%
Aromatase binding + 0.6830 68.30%
PPAR gamma + 0.7413 74.13%
Honey bee toxicity - 0.8866 88.66%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8051 80.51%

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 97.79% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.72% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.30% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.60% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 93.60% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.94% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.28% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 91.08% 83.82%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.89% 94.62%
CHEMBL5805 Q9NR97 Toll-like receptor 8 89.81% 96.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.03% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.48% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.62% 96.39%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.96% 93.65%
CHEMBL4208 P20618 Proteasome component C5 83.03% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.21% 100.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.48% 92.67%
CHEMBL1781 P11387 DNA topoisomerase I 80.53% 97.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.34% 98.46%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.25% 85.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.23% 96.67%

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.
There are no matching plants.

Cross-Links

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PubChem 162980073
LOTUS LTS0189985
wikiData Q104199205