PlantaeDB Logo
Login Sign-up

22-Benzyl-25-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,23,26-heptazatetracyclo[26.3.0.06,10.015,19]hentriacontane-2,5,11,14,21,24,27-heptone

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

Top
Internal ID 6bc340d5-2028-4dd7-abb5-c63cfaf70e9f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 22-benzyl-25-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,23,26-heptazatetracyclo[26.3.0.06,10.015,19]hentriacontane-2,5,11,14,21,24,27-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H63N7O7/c1-7-27(6)36-40(54)43-29(23-28-14-9-8-10-15-28)34(50)24-47-19-11-16-31(47)37(51)45-35(26(4)5)42(56)49-21-13-17-32(49)38(52)44-30(22-25(2)3)41(55)48-20-12-18-33(48)39(53)46-36/h8-10,14-15,25-27,29-33,35-36H,7,11-13,16-24H2,1-6H3,(H,43,54)(H,44,52)(H,45,51)(H,46,53)
InChI Key LVEJXBHPAHVYAJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H63N7O7
Molecular Weight 778.00 g/mol
Exact Mass 777.47889737 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 22-Benzyl-25-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,23,26-heptazatetracyclo[26.3.0.06,10.015,19]hentriacontane-2,5,11,14,21,24,27-heptone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9462 94.62%
Caco-2 - 0.8506 85.06%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5834 58.34%
OATP2B1 inhibitior + 0.5615 56.15%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8421 84.21%
P-glycoprotein inhibitior + 0.7838 78.38%
P-glycoprotein substrate + 0.8051 80.51%
CYP3A4 substrate + 0.6447 64.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3849 38.49%
CYP3A4 inhibition - 0.9351 93.51%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition - 0.7994 79.94%
CYP2D6 inhibition - 0.8919 89.19%
CYP1A2 inhibition - 0.9402 94.02%
CYP2C8 inhibition + 0.4480 44.80%
CYP inhibitory promiscuity - 0.9736 97.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6687 66.87%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9206 92.06%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9049 90.49%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7032 70.32%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.7156 71.56%
skin sensitisation - 0.9051 90.51%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6376 63.76%
Acute Oral Toxicity (c) III 0.6710 67.10%
Estrogen receptor binding + 0.8067 80.67%
Androgen receptor binding + 0.7016 70.16%
Thyroid receptor binding + 0.5563 55.63%
Glucocorticoid receptor binding + 0.6307 63.07%
Aromatase binding + 0.6147 61.47%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.8211 82.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7141 71.41%

Targets

Top

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.55% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.03% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.42% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 93.86% 92.97%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.13% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.00% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.49% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 91.36% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.53% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.44% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.25% 92.67%
CHEMBL1902 P62942 FK506-binding protein 1A 88.00% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.36% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.25% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.86% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.01% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.46% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.40% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.09% 95.83%
CHEMBL3202 P48147 Prolyl endopeptidase 81.90% 90.65%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.84% 95.48%
CHEMBL4616 Q92847 Ghrelin receptor 80.70% 92.00%

Plants that contains it

Top
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

Top
PubChem 56677930
LOTUS LTS0074992
wikiData Q105157813