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Pitipeptolide D

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 2c040901-0cad-4a09-9477-2156670a20a9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-12,12-dimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILES (Canonical) CCC(C)C1C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)OC(C(=O)N2CCCC2C(=O)N1)C(C)CC)CC3=CC=CC=C3)C(C)C)(C)C)CCCC#C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)NCC(=O)O[C@H](C(C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1)[C@@H](C)CC)CC3=CC=CC=C3)C(C)C)(C)C)CCCC#C
InChI InChI=1S/C43H63N5O9/c1-10-13-15-22-32-43(8,9)42(55)47-34(26(4)5)39(52)45-30(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-3)40(53)48-23-18-21-31(48)37(50)46-35(27(6)11-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,11-13,15,18,21-25H2,2-9H3,(H,44,51)(H,45,52)(H,46,50)(H,47,55)/t27-,28-,30-,31-,32-,34-,35-,36-/m0/s1
InChI Key JUWZHOPGNUQZRO-HTQBPSGHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H63N5O9
Molecular Weight 794.00 g/mol
Exact Mass 793.46257860 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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DTXSID801335618
(3S,6S,9S,13S,19S,22S)-6-benzyl-9-isopropyl-12,12-dimethyl-3,19-bis[(1S)-1-methylpropyl]-13-pent-4-ynyl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

2D Structure

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2D Structure of Pitipeptolide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7368 73.68%
Caco-2 - 0.8507 85.07%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6954 69.54%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.8148 81.48%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7922 79.22%
P-glycoprotein substrate + 0.8355 83.55%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 0.6250 62.50%
CYP2D6 substrate - 0.8312 83.12%
CYP3A4 inhibition + 0.5961 59.61%
CYP2C9 inhibition - 0.8689 86.89%
CYP2C19 inhibition - 0.7959 79.59%
CYP2D6 inhibition - 0.8697 86.97%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.7115 71.15%
CYP inhibitory promiscuity - 0.9091 90.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5703 57.03%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6558 65.58%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5970 59.70%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5124 51.24%
Acute Oral Toxicity (c) III 0.6312 63.12%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding + 0.5811 58.11%
Glucocorticoid receptor binding + 0.6844 68.44%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.7952 79.52%
Honey bee toxicity - 0.7097 70.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9142 91.42%

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 99.56% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.28% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.07% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.39% 85.14%
CHEMBL3837 P07711 Cathepsin L 95.14% 96.61%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.79% 96.31%
CHEMBL1902 P62942 FK506-binding protein 1A 94.17% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.11% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.04% 91.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.47% 99.18%
CHEMBL3524 P56524 Histone deacetylase 4 90.53% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.42% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.03% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.97% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.91% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.80% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.65% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.36% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.31% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.36% 92.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.22% 88.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.86% 91.71%
CHEMBL4071 P08311 Cathepsin G 83.80% 94.64%
CHEMBL4616 Q92847 Ghrelin receptor 83.62% 92.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.33% 99.23%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.31% 91.76%

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 54597385
LOTUS LTS0252493
wikiData Q77373375