PlantaeDB Logo
Login Sign-up

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

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 9a9c8321-6b90-40ad-82ec-109a9affb4ba
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
SMILES (Canonical) CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(CNC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(CC4=CC=C(C=C4)O)O)C(CC(=O)N)O)C)O)O
SMILES (Isomeric) CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H](CNC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CC(=O)N)O)C)O)O
InChI InChI=1S/C51H82N8O15/c1-6-27(2)19-28(3)13-11-9-7-8-10-12-14-40(67)54-35-21-33(62)24-53-49(72)44-45(68)29(4)25-59(44)51(74)43(38(65)23-39(52)66)57-48(71)42(37(64)20-31-15-17-32(61)18-16-31)56-47(70)36-22-34(63)26-58(36)50(73)41(30(5)60)55-46(35)69/h15-18,27-30,33-38,41-45,60-65,68H,6-14,19-26H2,1-5H3,(H2,52,66)(H,53,72)(H,54,67)(H,55,69)(H,56,70)(H,57,71)/t27?,28?,29-,30+,33+,34+,35-,36-,37+,38+,41-,42-,43-,44-,45-/m0/s1
InChI Key PMBUXEBEPGKBPM-GJNUVZHBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C51H82N8O15
Molecular Weight 1047.20 g/mol
Exact Mass 1046.58996394 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP 2.50
Atomic LogP (AlogP) -1.90
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 20

Synonyms

Top
CHEBI:198121
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

2D Structure

Top
2D Structure of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7676 76.76%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3790 37.90%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9247 92.47%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate + 0.8851 88.51%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.7762 77.62%
CYP3A4 inhibition - 0.9220 92.20%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9197 91.97%
CYP2D6 inhibition - 0.8637 86.37%
CYP1A2 inhibition - 0.9549 95.49%
CYP2C8 inhibition + 0.8181 81.81%
CYP inhibitory promiscuity - 0.9752 97.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6422 64.22%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6477 64.77%
skin sensitisation - 0.8846 88.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6229 62.29%
Acute Oral Toxicity (c) III 0.6217 62.17%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.7273 72.73%
Thyroid receptor binding + 0.5541 55.41%
Glucocorticoid receptor binding + 0.6320 63.20%
Aromatase binding + 0.5981 59.81%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.7253 72.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7325 73.25%

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 99.56% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.55% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.77% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.11% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.11% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 94.61% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 92.49% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 92.17% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.04% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.83% 95.00%
CHEMBL2535 P11166 Glucose transporter 90.30% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.55% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 89.08% 100.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 87.55% 94.55%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.13% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.01% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.91% 97.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.31% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.90% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.37% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.34% 93.00%
CHEMBL299 P17252 Protein kinase C alpha 85.11% 98.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.25% 98.05%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.11% 96.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.87% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.42% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.26% 96.47%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.24% 85.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.94% 100.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.80% 96.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.79% 94.66%
CHEMBL220 P22303 Acetylcholinesterase 81.28% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.99% 82.38%
CHEMBL204 P00734 Thrombin 80.80% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.67% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.57% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.45% 89.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.06% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.00% 96.61%

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 139583272
LOTUS LTS0066377
wikiData Q105211379