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N-[(3R,6R,7R,10S,14R,15S)-15-benzyl-10-[(2R)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-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 3027479a-7175-41d2-89b5-f19adc505cc4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3R,6R,7R,10S,14R,15S)-15-benzyl-10-[(2R)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42N2O12/c1-7-18(2)27-32(43)45-19(3)25(36-29(40)22-14-11-15-23(26(22)38)35-17-37)31(42)46-20(4)30(41)47-24(16-21-12-9-8-10-13-21)28(39)34(5,6)33(44)48-27/h8-15,17-20,24-25,27-28,38-39H,7,16H2,1-6H3,(H,35,37)(H,36,40)/t18-,19-,20-,24+,25-,27+,28+/m1/s1
InChI Key AOOVQQYJUKCBCN-HYRJLIRPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42N2O12
Molecular Weight 670.70 g/mol
Exact Mass 670.27377478 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(3R,6R,7R,10S,14R,15S)-15-benzyl-10-[(2R)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-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 - 0.8550 85.50%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6677 66.77%
OATP2B1 inhibitior + 0.7127 71.27%
OATP1B1 inhibitior - 0.3226 32.26%
OATP1B3 inhibitior + 0.8915 89.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9675 96.75%
P-glycoprotein inhibitior + 0.7992 79.92%
P-glycoprotein substrate + 0.7488 74.88%
CYP3A4 substrate + 0.6675 66.75%
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 + 0.6873 68.73%
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 - 0.9282 92.82%
Skin irritation - 0.8306 83.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8505 85.05%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5100 51.00%
Acute Oral Toxicity (c) III 0.6731 67.31%
Estrogen receptor binding + 0.8389 83.89%
Androgen receptor binding + 0.6957 69.57%
Thyroid receptor binding + 0.6599 65.99%
Glucocorticoid receptor binding + 0.7970 79.70%
Aromatase binding + 0.5772 57.72%
PPAR gamma + 0.7927 79.27%
Honey bee toxicity - 0.7649 76.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
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 99.07% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.83% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.41% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.84% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.11% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.67% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.28% 96.47%
CHEMBL2535 P11166 Glucose transporter 84.71% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 83.49% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.85% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.12% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.03% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.91% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 81.88% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.61% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.60% 93.03%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.52% 85.83%
CHEMBL3308 P55212 Caspase-6 80.14% 97.56%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%

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 162998213
LOTUS LTS0261742
wikiData Q104915846