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Massetolide D

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 1eb19ba9-25f1-4e80-9dd5-c5cb4cdd7112
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R)-18-butan-2-yl-6,12-bis(hydroxymethyl)-22-methyl-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H97N9O16/c1-13-15-16-17-18-19-35(67)26-43(68)56-37(22-29(3)4)48(72)57-36(20-21-44(69)70)47(71)64-46-34(12)80-55(79)40(25-32(9)10)60-52(76)42(28-66)62-49(73)38(23-30(5)6)58-51(75)41(27-65)61-50(74)39(24-31(7)8)59-53(77)45(33(11)14-2)63-54(46)78/h29-42,45-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,76)(H,61,74)(H,62,73)(H,63,78)(H,64,71)(H,69,70)/t33?,34?,35-,36+,37-,38-,39-,40-,41+,42+,45+,46+/m0/s1
InChI Key IFZPMYRVFZFPEF-BHIPKSDRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H97N9O16
Molecular Weight 1140.40 g/mol
Exact Mass 1139.70532804 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Massetolide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5058 50.58%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5577 55.77%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8071 80.71%
OATP1B3 inhibitior + 0.8899 88.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9277 92.77%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate + 0.8692 86.92%
CYP3A4 substrate + 0.6956 69.56%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.6690 66.90%
CYP2C9 inhibition - 0.9408 94.08%
CYP2C19 inhibition - 0.9364 93.64%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9435 94.35%
CYP2C8 inhibition + 0.5878 58.78%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3959 39.59%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5397 53.97%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6827 68.27%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.6621 66.21%
Thyroid receptor binding - 0.5077 50.77%
Glucocorticoid receptor binding + 0.6233 62.33%
Aromatase binding + 0.6668 66.68%
PPAR gamma + 0.7527 75.27%
Honey bee toxicity - 0.7663 76.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5565 55.65%
Fish aquatic toxicity - 0.4210 42.10%

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 99.81% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.57% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.48% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.19% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.40% 92.08%
CHEMBL4801 P29466 Caspase-1 95.53% 96.85%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.47% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.84% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.09% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.53% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.77% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 92.60% 89.63%
CHEMBL3468 P55210 Caspase-7 92.45% 95.68%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.25% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 92.15% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 92.05% 90.20%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.90% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.71% 97.29%
CHEMBL1801 P00747 Plasminogen 90.58% 92.44%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.17% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.31% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.13% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.06% 97.14%
CHEMBL236 P41143 Delta opioid receptor 87.82% 99.35%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.75% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.08% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.07% 97.23%
CHEMBL3776 Q14790 Caspase-8 87.02% 97.06%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.85% 94.66%
CHEMBL299 P17252 Protein kinase C alpha 86.02% 98.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.63% 97.64%
CHEMBL2334 P42574 Caspase-3 85.20% 98.25%
CHEMBL237 P41145 Kappa opioid receptor 85.08% 98.10%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.00% 92.32%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.82% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 84.65% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 84.50% 92.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.33% 96.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.50% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.37% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.26% 98.33%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 83.22% 85.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.88% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.87% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.33% 97.09%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.75% 97.50%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 81.69% 93.85%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.39% 95.50%

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 10677750
LOTUS LTS0240362
wikiData Q77384601