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Ulleungamide A

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 6b289d04-d42f-4a0f-b050-c65723c7f5b8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-4-[[(2R)-1-[[(3S,10R,13S,15R,23S,24R,30R,31S)-10-benzyl-15,30-dihydroxy-24,31-dimethyl-2,9,12,19,22,26-hexaoxo-25-oxa-1,8,11,18,21-pentazatetracyclo[25.4.0.03,8.013,18]hentriacont-27-en-23-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H67N7O13/c1-29(2)35(50(68)69)27-42(61)55(5)39(25-33-16-10-7-11-17-33)45(63)54-44-31(4)71-51(70)38-19-20-41(60)30(3)58(38)49(67)37-18-12-13-22-57(37)48(66)36(24-32-14-8-6-9-15-32)53-46(64)40-26-34(59)21-23-56(40)43(62)28-52-47(44)65/h6-11,14-17,19,29-31,34-37,39-41,44,59-60H,12-13,18,20-28H2,1-5H3,(H,52,65)(H,53,64)(H,54,63)(H,68,69)/t30-,31+,34+,35-,36+,37-,39+,40-,41+,44-/m0/s1
InChI Key HAEJOGZRLRGRCG-XMGSGPSZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H67N7O13
Molecular Weight 986.10 g/mol
Exact Mass 985.47968522 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 0.68
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ulleungamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5674 56.74%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6776 67.76%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9470 94.70%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.8669 86.69%
CYP3A4 substrate + 0.7459 74.59%
CYP2C9 substrate + 0.6020 60.20%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.8197 81.97%
CYP2C9 inhibition - 0.9198 91.98%
CYP2C19 inhibition - 0.8875 88.75%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.8981 89.81%
CYP2C8 inhibition + 0.7315 73.15%
CYP inhibitory promiscuity - 0.9882 98.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5402 54.02%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6682 66.82%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5942 59.42%
skin sensitisation - 0.8721 87.21%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5931 59.31%
Acute Oral Toxicity (c) III 0.6228 62.28%
Estrogen receptor binding + 0.8298 82.98%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.6410 64.10%
Glucocorticoid receptor binding + 0.6452 64.52%
Aromatase binding + 0.5807 58.07%
PPAR gamma + 0.7956 79.56%
Honey bee toxicity - 0.6689 66.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8701 87.01%

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 99.80% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.16% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.37% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.72% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.30% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.26% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 92.03% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.79% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.20% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.18% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.05% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.03% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.00% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.55% 89.00%
CHEMBL4801 P29466 Caspase-1 87.25% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.55% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.03% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.89% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.83% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.97% 95.83%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.93% 91.71%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.70% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.62% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.42% 99.17%

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 122234933
LOTUS LTS0151643
wikiData Q105024824