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paecilodepsipeptide B

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 db2037ad-b849-41b0-b834-16c17e2029d4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-2-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
SMILES (Canonical) CC(C(=O)NC(CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)O
SMILES (Isomeric) C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)NC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)O
InChI InChI=1S/C40H49N5O10/c1-24(2)18-19-55-31-16-12-29(13-17-31)21-33(40(53)54)45-37(50)26(4)42-38(51)32(20-28-10-14-30(46)15-11-28)44-35(48)23-41-36(49)25(3)43-39(52)34(47)22-27-8-6-5-7-9-27/h5-18,25-26,32-34,46-47H,19-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,52)(H,44,48)(H,45,50)(H,53,54)/t25-,26+,32+,33+,34-/m0/s1
InChI Key BRRIQKRUEWKTLZ-ZIWQVPDVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H49N5O10
Molecular Weight 759.80 g/mol
Exact Mass 759.34794278 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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CHEMBL224244

2D Structure

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2D Structure of paecilodepsipeptide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9289 92.89%
Caco-2 - 0.8807 88.07%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7931 79.31%
OATP2B1 inhibitior + 0.5744 57.44%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9428 94.28%
P-glycoprotein inhibitior + 0.7586 75.86%
P-glycoprotein substrate + 0.6254 62.54%
CYP3A4 substrate + 0.6615 66.15%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.8096 80.96%
CYP3A4 inhibition - 0.7888 78.88%
CYP2C9 inhibition - 0.7518 75.18%
CYP2C19 inhibition - 0.8343 83.43%
CYP2D6 inhibition - 0.7683 76.83%
CYP1A2 inhibition - 0.9126 91.26%
CYP2C8 inhibition + 0.6408 64.08%
CYP inhibitory promiscuity - 0.7834 78.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6621 66.21%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.7815 78.15%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6474 64.74%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6485 64.85%
skin sensitisation - 0.8497 84.97%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6725 67.25%
Acute Oral Toxicity (c) III 0.7049 70.49%
Estrogen receptor binding + 0.7982 79.82%
Androgen receptor binding + 0.8354 83.54%
Thyroid receptor binding + 0.5820 58.20%
Glucocorticoid receptor binding + 0.6234 62.34%
Aromatase binding + 0.5603 56.03%
PPAR gamma + 0.7445 74.45%
Honey bee toxicity - 0.7708 77.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9655 96.55%

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 99.92% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.62% 90.17%
CHEMBL236 P41143 Delta opioid receptor 98.37% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.30% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 96.68% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.98% 95.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 95.32% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 94.69% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.41% 100.00%
CHEMBL2535 P11166 Glucose transporter 92.79% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.46% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 91.36% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.19% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.91% 94.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.68% 97.21%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.09% 97.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.08% 92.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.40% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.12% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.10% 94.45%
CHEMBL3837 P07711 Cathepsin L 86.22% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.35% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.17% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.12% 93.10%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.44% 94.97%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.30% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.67% 93.00%

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 16216539
LOTUS LTS0050891
wikiData Q75058642