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2-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.01,17.03,15.04,13.07,12.020,24]heptacosa-3(15),4(13),5,7(12),10-pentaene-25,27-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 94b7c34f-6b15-4ad5-ae8a-7d2c2e234792
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 2-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.01,17.03,15.04,13.07,12.020,24]heptacosa-3(15),4(13),5,7(12),10-pentaene-25,27-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2NC4=C3C(C56C(C4(C)C)CCC7(CCCN7C5=O)C(=O)N6)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2NC4=C3C(C56C(C4(C)C)CCC7(CCCN7C5=O)C(=O)N6)O)C
InChI InChI=1S/C27H31N3O4/c1-24(2)11-8-14-16(34-24)7-6-15-18-20(28-19(14)15)25(3,4)17-9-12-26-10-5-13-30(26)23(33)27(17,21(18)31)29-22(26)32/h6-8,11,17,21,28,31H,5,9-10,12-13H2,1-4H3,(H,29,32)
InChI Key XCPQIMUREABTHB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N3O4
Molecular Weight 461.60 g/mol
Exact Mass 461.23145648 g/mol
Topological Polar Surface Area (TPSA) 94.70 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.01,17.03,15.04,13.07,12.020,24]heptacosa-3(15),4(13),5,7(12),10-pentaene-25,27-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7888 78.88%
Caco-2 - 0.7298 72.98%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6050 60.50%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9455 94.55%
P-glycoprotein inhibitior + 0.6877 68.77%
P-glycoprotein substrate + 0.6476 64.76%
CYP3A4 substrate + 0.6835 68.35%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8089 80.89%
CYP3A4 inhibition - 0.8919 89.19%
CYP2C9 inhibition - 0.7234 72.34%
CYP2C19 inhibition - 0.7462 74.62%
CYP2D6 inhibition - 0.8339 83.39%
CYP1A2 inhibition - 0.8117 81.17%
CYP2C8 inhibition + 0.4602 46.02%
CYP inhibitory promiscuity - 0.7980 79.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6582 65.82%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9685 96.85%
Skin irritation - 0.7887 78.87%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4443 44.43%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8499 84.99%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8451 84.51%
Acute Oral Toxicity (c) III 0.6363 63.63%
Estrogen receptor binding + 0.7446 74.46%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding + 0.6687 66.87%
Glucocorticoid receptor binding + 0.6845 68.45%
Aromatase binding + 0.7374 73.74%
PPAR gamma + 0.6220 62.20%
Honey bee toxicity - 0.7779 77.79%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9671 96.71%

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
CHEMBL2581 P07339 Cathepsin D 98.96% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.30% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.69% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.99% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.07% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.82% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.76% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.59% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.17% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.13% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.66% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.46% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.43% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.91% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.76% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.59% 90.71%
CHEMBL3012 Q13946 Phosphodiesterase 7A 85.45% 99.29%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.08% 97.28%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.01% 92.88%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.86% 90.24%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.12% 98.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.62% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.41% 85.14%
CHEMBL4208 P20618 Proteasome component C5 80.34% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.31% 98.59%

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 163064003
LOTUS LTS0268437
wikiData Q104200847