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Nunamycin

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 bc9265ed-7a0d-40cb-8547-588403816533
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-[15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9,12-bis(1-hydroxyethyl)-18-(2-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H82ClN11O19/c1-4-5-6-7-8-9-10-11-12-13-26(63)20-32(65)53-30-23-78-47(77)36(31(64)21-48)58-45(74)37(38(67)46(75)76)59-44(73)35(25(3)62)57-43(72)34(24(2)61)56-41(70)28(15-18-50)55-40(69)29(16-19-60)52-33(66)22-51-39(68)27(14-17-49)54-42(30)71/h24-31,34-38,60-64,67H,4-23,49-50H2,1-3H3,(H,51,68)(H,52,66)(H,53,65)(H,54,71)(H,55,69)(H,56,70)(H,57,72)(H,58,74)(H,59,73)(H,75,76)/t24?,25?,26?,27?,28?,29?,30?,31?,34?,35?,36?,37?,38-/m0/s1
InChI Key MJBKTLRPOJRSSH-FZUVSHMJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H82ClN11O19
Molecular Weight 1140.70 g/mol
Exact Mass 1139.5476971 g/mol
Topological Polar Surface Area (TPSA) 499.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -6.90
H-Bond Acceptor 20
H-Bond Donor 18
Rotatable Bonds 25

Synonyms

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(2S)-2-[15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9,12-bis(1-hydroxyethyl)-18-(2-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
(2S)-2-(15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9,12-bis(1-hydroxyethyl)-18-(2-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl)-2-hydroxyacetic acid
RefChem:166964
SCHEMBL30385527
CHEBI:221302

2D Structure

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2D Structure of Nunamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5529 55.29%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.3773 37.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9186 91.86%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8366 83.66%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.8548 85.48%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8308 83.08%
CYP3A4 inhibition - 0.7810 78.10%
CYP2C9 inhibition - 0.9266 92.66%
CYP2C19 inhibition - 0.8981 89.81%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.9082 90.82%
CYP2C8 inhibition + 0.6306 63.06%
CYP inhibitory promiscuity - 0.9872 98.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5544 55.44%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7686 76.86%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3842 38.42%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5478 54.78%
skin sensitisation - 0.8532 85.32%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.8967 89.67%
Acute Oral Toxicity (c) III 0.6792 67.92%
Estrogen receptor binding + 0.7503 75.03%
Androgen receptor binding + 0.6688 66.88%
Thyroid receptor binding + 0.5143 51.43%
Glucocorticoid receptor binding + 0.5831 58.31%
Aromatase binding + 0.6637 66.37%
PPAR gamma + 0.7008 70.08%
Honey bee toxicity - 0.8144 81.44%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5692 56.92%
Fish aquatic toxicity - 0.5714 57.14%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.29% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.88% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 97.13% 96.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.78% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.17% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.89% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.83% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.47% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.44% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.81% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 92.03% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.97% 96.90%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 90.83% 90.24%
CHEMBL4581 P52732 Kinesin-like protein 1 89.73% 93.18%
CHEMBL236 P41143 Delta opioid receptor 89.61% 99.35%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 89.21% 94.55%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.07% 94.80%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.93% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.80% 92.86%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.63% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.60% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.11% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.31% 98.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.23% 93.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.07% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.84% 90.71%
CHEMBL3384 Q16512 Protein kinase N1 86.69% 80.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.37% 89.34%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 86.36% 95.20%
CHEMBL230 P35354 Cyclooxygenase-2 85.36% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 85.02% 98.03%
CHEMBL2885 P07451 Carbonic anhydrase III 84.20% 87.45%
CHEMBL2996 Q05655 Protein kinase C delta 84.18% 97.79%
CHEMBL1801 P00747 Plasminogen 83.81% 92.44%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.80% 92.29%
CHEMBL255 P29275 Adenosine A2b receptor 83.40% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.95% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 81.93% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.74% 93.00%
CHEMBL4071 P08311 Cathepsin G 81.18% 94.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.07% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.01% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.86% 97.14%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.51% 92.26%

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 145720585
LOTUS LTS0188109
wikiData Q105165328