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N-[(3S,14S,15S)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide

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 ebde6b77-9ee1-4e13-b429-7c5c34ef95e5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3S,14S,15S)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H46N2O12/c1-8-20(4)29-34(45)47-21(5)26(38-31(42)23-15-12-16-24(27(23)40)37-18-39)32(43)49-28(19(2)3)33(44)48-25(17-22-13-10-9-11-14-22)30(41)36(6,7)35(46)50-29/h9-16,18-21,25-26,28-30,40-41H,8,17H2,1-7H3,(H,37,39)(H,38,42)/t20-,21?,25-,26?,28-,29?,30+/m0/s1
InChI Key JIJATTFJYJZEBT-VFVHXOKRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46N2O12
Molecular Weight 698.80 g/mol
Exact Mass 698.30507491 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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22862-63-1
N-[(3S,14S,15S)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide

2D Structure

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2D Structure of N-[(3S,14S,15S)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5459 54.59%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6677 66.77%
OATP2B1 inhibitior + 0.7120 71.20%
OATP1B1 inhibitior + 0.6849 68.49%
OATP1B3 inhibitior + 0.8915 89.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.7995 79.95%
P-glycoprotein substrate + 0.7526 75.26%
CYP3A4 substrate + 0.6618 66.18%
CYP2C9 substrate + 0.5953 59.53%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.7021 70.21%
CYP2C9 inhibition - 0.7262 72.62%
CYP2C19 inhibition - 0.7839 78.39%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.8353 83.53%
CYP2C8 inhibition + 0.6657 66.57%
CYP inhibitory promiscuity - 0.7239 72.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8243 82.43%
Carcinogenicity (trinary) Non-required 0.6306 63.06%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.8306 83.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5353 53.53%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8505 85.05%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5728 57.28%
Acute Oral Toxicity (c) III 0.6731 67.31%
Estrogen receptor binding + 0.8338 83.38%
Androgen receptor binding + 0.7002 70.02%
Thyroid receptor binding + 0.6465 64.65%
Glucocorticoid receptor binding + 0.7863 78.63%
Aromatase binding + 0.5904 59.04%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.7563 75.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9699 96.99%

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 99.00% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.79% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.24% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.45% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.04% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.35% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.67% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.06% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.80% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 86.62% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.50% 91.11%
CHEMBL3308 P55212 Caspase-6 84.36% 97.56%
CHEMBL2535 P11166 Glucose transporter 83.44% 98.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.12% 87.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.62% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.64% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.21% 93.56%

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 3082212
LOTUS LTS0205145
wikiData Q105129111