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Curvularide 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 d2c65ffb-5a3a-4ab3-8b28-317208408367
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides
IUPAC Name (E)-3-[(2R)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H33NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-15,17,20-21H,6-7,10-11H2,1-5H3,(H,19,22)/b9-8+/t12-,13-,14+,15+,17?,18+/m0/s1
InChI Key KQYIQWJQJFWGMP-HDGBDWCISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H33NO4
Molecular Weight 327.50 g/mol
Exact Mass 327.24095853 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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(E)-N-[(1S,2S)-1-(hydroxymethyl)-2-methyl-butyl]-3-[(2R)-3-[(1S,3R)-3-hydroxy-1-methyl-pentyl]-2-methyl-oxiran-2-yl]prop-2-enamide
3-{(2R)-3-[(2S,4R)-4-Hydroxyhexan-2-yl]-2-methyloxiran-2-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide

2D Structure

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2D Structure of Curvularide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9348 93.48%
Caco-2 + 0.5655 56.55%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6380 63.80%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8021 80.21%
P-glycoprotein inhibitior - 0.8646 86.46%
P-glycoprotein substrate - 0.6012 60.12%
CYP3A4 substrate + 0.5820 58.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8712 87.12%
CYP3A4 inhibition + 0.7280 72.80%
CYP2C9 inhibition - 0.7325 73.25%
CYP2C19 inhibition - 0.7045 70.45%
CYP2D6 inhibition - 0.7603 76.03%
CYP1A2 inhibition - 0.7344 73.44%
CYP2C8 inhibition - 0.7748 77.48%
CYP inhibitory promiscuity - 0.6968 69.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6384 63.84%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9926 99.26%
Skin irritation - 0.7765 77.65%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7064 70.64%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5483 54.83%
skin sensitisation - 0.8511 85.11%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.5386 53.86%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.5463 54.63%
Acute Oral Toxicity (c) III 0.6066 60.66%
Estrogen receptor binding - 0.5994 59.94%
Androgen receptor binding + 0.5442 54.42%
Thyroid receptor binding + 0.5791 57.91%
Glucocorticoid receptor binding + 0.5780 57.80%
Aromatase binding + 0.5765 57.65%
PPAR gamma - 0.6188 61.88%
Honey bee toxicity - 0.7947 79.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity - 0.4088 40.88%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.40% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.35% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.17% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.22% 96.47%
CHEMBL2581 P07339 Cathepsin D 91.40% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.60% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.85% 98.05%
CHEMBL268 P43235 Cathepsin K 89.28% 96.85%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.02% 91.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.57% 97.29%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 87.09% 80.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.47% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.44% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.66% 92.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.57% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.55% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 84.96% 83.82%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.96% 97.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.40% 96.95%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.97% 96.33%
CHEMBL2514 O95665 Neurotensin receptor 2 82.91% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.40% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.88% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.79% 89.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.36% 85.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.25% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.64% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.55% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.20% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 80.19% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 71588984
LOTUS LTS0274327
wikiData Q77375039