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1,22-Dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-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 24baa392-6e44-4771-abc3-606fc60c31dd
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 1,22-dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2NC4(C3(CC5(N4C(=O)C6CCCN6C5=O)O)O)C(C)(C)C=C)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2NC4(C3(CC5(N4C(=O)C6CCCN6C5=O)O)O)C(C)(C)C=C)C
InChI InChI=1S/C26H31N3O5/c1-6-22(2,3)26-24(32,14-25(33)21(31)28-13-7-8-17(28)20(30)29(25)26)16-9-10-18-15(19(16)27-26)11-12-23(4,5)34-18/h6,9-12,17,27,32-33H,1,7-8,13-14H2,2-5H3
InChI Key YDQXTEHATGRQDU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N3O5
Molecular Weight 465.50 g/mol
Exact Mass 465.22637110 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,22-Dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8721 87.21%
Caco-2 - 0.6450 64.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6345 63.45%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9069 90.69%
P-glycoprotein inhibitior - 0.4356 43.56%
P-glycoprotein substrate + 0.6382 63.82%
CYP3A4 substrate + 0.6881 68.81%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.9624 96.24%
CYP2C9 inhibition - 0.7832 78.32%
CYP2C19 inhibition - 0.7734 77.34%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition + 0.5233 52.33%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5709 57.09%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9473 94.73%
Skin irritation - 0.7747 77.47%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4825 48.25%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6212 62.12%
Estrogen receptor binding + 0.6877 68.77%
Androgen receptor binding + 0.7834 78.34%
Thyroid receptor binding + 0.6228 62.28%
Glucocorticoid receptor binding + 0.6682 66.82%
Aromatase binding + 0.6879 68.79%
PPAR gamma + 0.6682 66.82%
Honey bee toxicity - 0.7937 79.37%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9022 90.22%

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 98.97% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 97.27% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.97% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 95.64% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.27% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.22% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.87% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.38% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.58% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.55% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.48% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.15% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.20% 90.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.41% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.20% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.08% 98.00%
CHEMBL240 Q12809 HERG 82.50% 89.76%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.64% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.43% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.23% 97.14%

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 74400454
LOTUS LTS0262619
wikiData Q104201597