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Pullularin 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 2daca8b2-c310-4269-9781-68ccedd3a864
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-6,7,13-trimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H57N5O9/c1-8-27(4)36-38(50)43-32(23-30-16-18-31(19-17-30)55-22-20-26(2)3)39(51)45(6)28(5)42(54)56-35(24-29-13-10-9-11-14-29)41(53)47-21-12-15-34(47)37(49)44-33(25-48)40(52)46(36)7/h9-11,13-14,16-20,27-28,32-36,48H,8,12,15,21-25H2,1-7H3,(H,43,50)(H,44,49)/t27-,28-,32-,33-,34-,35+,36-/m0/s1
InChI Key BUMLCRVQYPLJEH-LRTXEJQWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H57N5O9
Molecular Weight 775.90 g/mol
Exact Mass 775.41562841 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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CHEMBL2204377

2D Structure

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2D Structure of Pullularin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8593 85.93%
Caco-2 - 0.8425 84.25%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5450 54.50%
OATP2B1 inhibitior - 0.5609 56.09%
OATP1B1 inhibitior + 0.8360 83.60%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.8053 80.53%
P-glycoprotein substrate + 0.8016 80.16%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8001 80.01%
CYP3A4 inhibition + 0.5769 57.69%
CYP2C9 inhibition - 0.8528 85.28%
CYP2C19 inhibition - 0.9018 90.18%
CYP2D6 inhibition - 0.8819 88.19%
CYP1A2 inhibition - 0.9194 91.94%
CYP2C8 inhibition + 0.6571 65.71%
CYP inhibitory promiscuity - 0.9461 94.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.4936 49.36%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7316 73.16%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6167 61.67%
Acute Oral Toxicity (c) III 0.6804 68.04%
Estrogen receptor binding + 0.8298 82.98%
Androgen receptor binding + 0.7667 76.67%
Thyroid receptor binding + 0.6107 61.07%
Glucocorticoid receptor binding + 0.6901 69.01%
Aromatase binding + 0.5664 56.64%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.7742 77.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9782 97.82%

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 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.31% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.18% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.99% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.82% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.81% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.64% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.82% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.53% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.14% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.93% 92.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.15% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.77% 92.67%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.91% 99.18%
CHEMBL3524 P56524 Histone deacetylase 4 86.45% 92.97%
CHEMBL4208 P20618 Proteasome component C5 85.15% 90.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.84% 94.66%
CHEMBL221 P23219 Cyclooxygenase-1 84.69% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 84.69% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.31% 97.25%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.99% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.66% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.24% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.80% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.43% 95.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.38% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.08% 97.14%

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 24762357
LOTUS LTS0033947
wikiData Q75064956