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emericellamide 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 06ee497d-3254-4c84-818e-996efc5269c8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCCCCCC(C)CC(C)C1C(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)C)CC(C)C)C(C)C)C
SMILES (Isomeric) CCCCCC[C@H](C)C[C@H](C)[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C
InChI InChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1
InChI Key MBENBNLUEFQFSL-BFKPYXRSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H61N5O7
Molecular Weight 651.90 g/mol
Exact Mass 651.45709930 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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CHEBI:64374
(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone
CHEMBL225054
Q27133246

2D Structure

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2D Structure of emericellamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8974 89.74%
Caco-2 - 0.8266 82.66%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6406 64.06%
OATP2B1 inhibitior - 0.5786 57.86%
OATP1B1 inhibitior + 0.8428 84.28%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5948 59.48%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate + 0.8825 88.25%
CYP3A4 substrate + 0.6656 66.56%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.8524 85.24%
CYP2C9 inhibition - 0.9431 94.31%
CYP2C19 inhibition - 0.9217 92.17%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition + 0.5129 51.29%
CYP inhibitory promiscuity - 0.9924 99.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6354 63.54%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.8066 80.66%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.8037 80.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4822 48.22%
Acute Oral Toxicity (c) III 0.6845 68.45%
Estrogen receptor binding + 0.7341 73.41%
Androgen receptor binding + 0.7077 70.77%
Thyroid receptor binding + 0.5460 54.60%
Glucocorticoid receptor binding + 0.7153 71.53%
Aromatase binding + 0.6838 68.38%
PPAR gamma + 0.6113 61.13%
Honey bee toxicity - 0.8338 83.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6704 67.04%
Fish aquatic toxicity - 0.3832 38.32%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.90% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.78% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.12% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.48% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL1949 P62937 Cyclophilin A 95.01% 98.57%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.52% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.48% 94.66%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.69% 93.10%
CHEMBL2996 Q05655 Protein kinase C delta 91.79% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.06% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.57% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.37% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.23% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.00% 91.81%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.51% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 88.52% 94.73%
CHEMBL299 P17252 Protein kinase C alpha 87.64% 98.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.15% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.07% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.05% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.91% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.88% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.87% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.70% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.64% 91.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.14% 96.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.73% 89.34%
CHEMBL1907 P15144 Aminopeptidase N 84.67% 93.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.51% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.79% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 83.71% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.59% 100.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 83.46% 94.55%
CHEMBL255 P29275 Adenosine A2b receptor 83.10% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.67% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.52% 83.10%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.63% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.33% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.69% 93.99%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.68% 92.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.58% 95.00%
CHEMBL4616 Q92847 Ghrelin receptor 80.39% 92.00%

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 16216152
LOTUS LTS0038949
wikiData Q27133246