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3,14,14,21,21-Pentamethyl-20-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.019,24]hexacosa-1(15),12,17(26),18,22,24-hexaene-4,10-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 77dbbc4b-af6d-48e8-87c2-e0d64c4496ef
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 3,14,14,21,21-pentamethyl-20-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.019,24]hexacosa-1(15),12,17(26),18,22,24-hexaene-4,10-dione
SMILES (Canonical) CC1(C=CN2C(=O)C3CCCN3C(=O)C2(CC4=C1NC5=C4C=C6C=CC(OC6=C5)(C)C)C)C
SMILES (Isomeric) CC1(C=CN2C(=O)C3CCCN3C(=O)C2(CC4=C1NC5=C4C=C6C=CC(OC6=C5)(C)C)C)C
InChI InChI=1S/C27H31N3O3/c1-25(2)10-12-30-23(31)20-7-6-11-29(20)24(32)27(30,5)15-18-17-13-16-8-9-26(3,4)33-21(16)14-19(17)28-22(18)25/h8-10,12-14,20,28H,6-7,11,15H2,1-5H3
InChI Key ZWBYURXCFGRPSW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N3O3
Molecular Weight 445.60 g/mol
Exact Mass 445.23654186 g/mol
Topological Polar Surface Area (TPSA) 65.60 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,14,14,21,21-Pentamethyl-20-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.019,24]hexacosa-1(15),12,17(26),18,22,24-hexaene-4,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9782 97.82%
Caco-2 - 0.5784 57.84%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7767 77.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8604 86.04%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.8675 86.75%
P-glycoprotein substrate + 0.6737 67.37%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 0.8057 80.57%
CYP2D6 substrate - 0.8248 82.48%
CYP3A4 inhibition + 0.5928 59.28%
CYP2C9 inhibition - 0.5599 55.99%
CYP2C19 inhibition + 0.5085 50.85%
CYP2D6 inhibition - 0.7515 75.15%
CYP1A2 inhibition + 0.5523 55.23%
CYP2C8 inhibition + 0.4892 48.92%
CYP inhibitory promiscuity + 0.7413 74.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9549 95.49%
Skin irritation - 0.8024 80.24%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7384 73.84%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.6199 61.99%
skin sensitisation - 0.8709 87.09%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6542 65.42%
Acute Oral Toxicity (c) III 0.6114 61.14%
Estrogen receptor binding + 0.7797 77.97%
Androgen receptor binding + 0.7273 72.73%
Thyroid receptor binding + 0.7357 73.57%
Glucocorticoid receptor binding + 0.6452 64.52%
Aromatase binding + 0.6195 61.95%
PPAR gamma + 0.6593 65.93%
Honey bee toxicity - 0.8420 84.20%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9823 98.23%

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 98.91% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.41% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.16% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.30% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 95.52% 91.49%
CHEMBL1902 P62942 FK506-binding protein 1A 95.13% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.61% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.90% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.43% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.60% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.49% 92.94%
CHEMBL217 P14416 Dopamine D2 receptor 90.64% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.01% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 89.22% 80.96%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.79% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.48% 97.50%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 88.09% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.70% 88.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.56% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.37% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.11% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.26% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.03% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.02% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.51% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 81.39% 92.97%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%

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 139584530
LOTUS LTS0149836
wikiData Q77370889