PlantaeDB Logo
Login Sign-up

2-Butan-2-yl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

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 716f78f0-5ad2-4d36-a905-e7ddfefc9fdc
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-butan-2-yl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H84N8O12/c1-18-20-37-32(8)50(69)72-43(31(7)19-2)48(67)54-27-40(61)58(14)38(25-29(3)4)46(65)53-28-41(62)60(16)42(30(5)6)49(68)59(15)39(26-35-21-23-36(71-17)24-22-35)47(66)55-33(9)44(63)52(11,12)51(70)57(13)34(10)45(64)56-37/h21-24,29-34,37-39,42-43H,18-20,25-28H2,1-17H3,(H,53,65)(H,54,67)(H,55,66)(H,56,64)
InChI Key BNVLXJXRCARHAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H84N8O12
Molecular Weight 1013.30 g/mol
Exact Mass 1012.62087014 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-Butan-2-yl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7990 79.90%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.7065 70.65%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.8080 80.80%
OATP1B3 inhibitior + 0.9135 91.35%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9586 95.86%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.8962 89.62%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.8201 82.01%
CYP3A4 inhibition + 0.5099 50.99%
CYP2C9 inhibition - 0.7957 79.57%
CYP2C19 inhibition - 0.7436 74.36%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.7194 71.94%
CYP inhibitory promiscuity - 0.8854 88.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5861 58.61%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7138 71.38%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6540 65.40%
skin sensitisation - 0.8787 87.87%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8373 83.73%
Acute Oral Toxicity (c) III 0.6377 63.77%
Estrogen receptor binding + 0.8181 81.81%
Androgen receptor binding + 0.7752 77.52%
Thyroid receptor binding + 0.6451 64.51%
Glucocorticoid receptor binding + 0.7160 71.60%
Aromatase binding + 0.6531 65.31%
PPAR gamma + 0.8021 80.21%
Honey bee toxicity - 0.6638 66.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6757 67.57%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.18% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.16% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.08% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.26% 90.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.41% 94.66%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.16% 90.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.17% 85.14%
CHEMBL4208 P20618 Proteasome component C5 92.56% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 92.09% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.08% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.06% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.08% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.79% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.58% 94.00%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 89.05% 95.39%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.92% 97.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.89% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL1949 P62937 Cyclophilin A 88.65% 98.57%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.41% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.15% 97.14%
CHEMBL4616 Q92847 Ghrelin receptor 86.48% 92.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.40% 90.08%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 86.32% 96.69%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.83% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.79% 86.33%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.62% 92.68%
CHEMBL280 P45452 Matrix metalloproteinase 13 83.53% 95.26%

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 73837605
LOTUS LTS0145585
wikiData Q103816886