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Prenylagaramide B

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 31b52323-e14d-442a-95ed-59b0b832c377
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H,7-11,21-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,55,63)/t30-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChI Key FLMLQOUFYRJGJD-XANOLGTJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C49H68N8O10
Molecular Weight 929.10 g/mol
Exact Mass 928.50584040 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Prenylagaramide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9656 96.56%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6592 65.92%
OATP2B1 inhibitior - 0.5690 56.90%
OATP1B1 inhibitior + 0.8638 86.38%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7817 78.17%
BSEP inhibitior + 0.9900 99.00%
P-glycoprotein inhibitior + 0.7665 76.65%
P-glycoprotein substrate + 0.8462 84.62%
CYP3A4 substrate + 0.7000 70.00%
CYP2C9 substrate - 0.7883 78.83%
CYP2D6 substrate - 0.7821 78.21%
CYP3A4 inhibition - 0.7556 75.56%
CYP2C9 inhibition - 0.8397 83.97%
CYP2C19 inhibition - 0.7678 76.78%
CYP2D6 inhibition - 0.8724 87.24%
CYP1A2 inhibition - 0.9242 92.42%
CYP2C8 inhibition + 0.6957 69.57%
CYP inhibitory promiscuity - 0.8573 85.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5827 58.27%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7697 76.97%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3782 37.82%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5572 55.72%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.8341 83.41%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.5718 57.18%
Glucocorticoid receptor binding + 0.5376 53.76%
Aromatase binding + 0.6217 62.17%
PPAR gamma + 0.7687 76.87%
Honey bee toxicity - 0.7602 76.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9838 98.38%

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 99.67% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.83% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.75% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.42% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.23% 90.08%
CHEMBL4208 P20618 Proteasome component C5 93.60% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.25% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.79% 99.17%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 91.75% 96.69%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.36% 94.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.10% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.87% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.72% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.60% 97.64%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 87.37% 94.36%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.44% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 85.93% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.81% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.79% 97.53%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.11% 96.31%
CHEMBL4616 Q92847 Ghrelin receptor 83.49% 92.00%
CHEMBL2535 P11166 Glucose transporter 83.48% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.09% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.30% 97.25%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.00% 83.10%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.06% 95.69%

Plants that contains it

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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.
Elsholtzia bodinieri
Ipomoea purpurea

Cross-Links

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PubChem 10629643
NPASS NPC185531
LOTUS LTS0210848
wikiData Q77571101