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3-Hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-4(13),5,7,11,14-pentaene-24,26-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 50429da8-80d9-491d-aa26-9f45a304118b
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 3-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-4(13),5,7,11,14-pentaene-24,26-dione
SMILES (Canonical) CC1(C=CC2=CC3=C(C=C2O1)N=C4C3(CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)C
SMILES (Isomeric) CC1(C=CC2=CC3=C(C=C2O1)N=C4C3(CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)C
InChI InChI=1S/C26H29N3O4/c1-22(2)8-6-14-10-15-16(11-17(14)33-22)27-19-23(3,4)18-12-24-7-5-9-29(24)21(31)25(18,28-20(24)30)13-26(15,19)32/h6,8,10-11,18,32H,5,7,9,12-13H2,1-4H3,(H,28,30)
InChI Key ONXQVGKSPXHYRN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H29N3O4
Molecular Weight 447.50 g/mol
Exact Mass 447.21580641 g/mol
Topological Polar Surface Area (TPSA) 91.20 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 5
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 3-Hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-4(13),5,7,11,14-pentaene-24,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9171 91.71%
Caco-2 - 0.7437 74.37%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6033 60.33%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8948 89.48%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7859 78.59%
P-glycoprotein inhibitior + 0.6245 62.45%
P-glycoprotein substrate + 0.7271 72.71%
CYP3A4 substrate + 0.6740 67.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition - 0.8073 80.73%
CYP2C9 inhibition - 0.7286 72.86%
CYP2C19 inhibition - 0.6699 66.99%
CYP2D6 inhibition - 0.8031 80.31%
CYP1A2 inhibition - 0.9064 90.64%
CYP2C8 inhibition + 0.4928 49.28%
CYP inhibitory promiscuity - 0.8465 84.65%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9644 96.44%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7183 71.83%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8278 82.78%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8720 87.20%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.7265 72.65%
Thyroid receptor binding + 0.6985 69.85%
Glucocorticoid receptor binding + 0.6729 67.29%
Aromatase binding + 0.7369 73.69%
PPAR gamma + 0.6836 68.36%
Honey bee toxicity - 0.8231 82.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9348 93.48%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.65% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.64% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.97% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.92% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.10% 96.77%
CHEMBL4208 P20618 Proteasome component C5 90.82% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.08% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.93% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.65% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.02% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.97% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.88% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.31% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.69% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.65% 90.24%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.86% 95.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.26% 90.71%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.96% 98.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.48% 93.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.08% 93.04%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.79% 99.29%
CHEMBL1937 Q92769 Histone deacetylase 2 81.24% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.22% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.19% 97.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.02% 97.50%

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 162814706
LOTUS LTS0015088
wikiData Q104193554