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Grassypeptolide 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 3e771bc1-e26d-498e-b69a-7c7f5072bdb6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H77N9O10S2/c1-30(2)25-41-47(67)60-44(35(8)65)48(68)56-33(6)32(5)55(73)74-43(27-37-21-16-13-17-22-37)53(71)63(11)45(31(3)4)54(72)64-24-18-23-40(64)52(70)62(10)42(26-36-19-14-12-15-20-36)50-58-38(28-76-50)46(66)57-34(7)49-59-39(29-75-49)51(69)61(41)9/h12-17,19-22,30-35,38-45,65H,18,23-29H2,1-11H3,(H,56,68)(H,57,66)(H,60,67)/t32-,33-,34-,35-,38+,39+,40+,41-,42-,43+,44-,45+/m1/s1
InChI Key NSQZLRCRDQWFOY-RIFKOKSMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C55H77N9O10S2
Molecular Weight 1088.40 g/mol
Exact Mass 1087.52348203 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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DTXSID701046931

2D Structure

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2D Structure of Grassypeptolide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9190 91.90%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3859 38.59%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9457 94.57%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.8334 83.34%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.8023 80.23%
CYP3A4 inhibition - 0.9078 90.78%
CYP2C9 inhibition - 0.7329 73.29%
CYP2C19 inhibition - 0.6873 68.73%
CYP2D6 inhibition - 0.8894 88.94%
CYP1A2 inhibition - 0.8756 87.56%
CYP2C8 inhibition + 0.7044 70.44%
CYP inhibitory promiscuity - 0.9307 93.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6134 61.34%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6648 66.48%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6927 69.27%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8883 88.83%
Acute Oral Toxicity (c) III 0.6284 62.84%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.7526 75.26%
Thyroid receptor binding + 0.6496 64.96%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding + 0.6147 61.47%
PPAR gamma + 0.8134 81.34%
Honey bee toxicity - 0.7524 75.24%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9756 97.56%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.78% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.02% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.51% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.13% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.13% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.14% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.72% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 88.71% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.28% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.14% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.54% 99.23%
CHEMBL1949 P62937 Cyclophilin A 86.75% 98.57%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.16% 91.76%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.55% 93.03%
CHEMBL4447 Q9Y337 Kallikrein 5 84.52% 87.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.34% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.05% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.45% 93.00%
CHEMBL4208 P20618 Proteasome component C5 83.42% 90.00%
CHEMBL3524 P56524 Histone deacetylase 4 83.23% 92.97%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.12% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.05% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.03% 98.46%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.29% 95.00%

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 50907138
LOTUS LTS0117268
wikiData Q75064833