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Petriellin 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 6e4dd5f3-fdd0-43b3-8a11-91be2b73377c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,12S,18S,25S,28S,31S,34S,37S,40S,46S,49S)-15-benzyl-3,25-bis[(2S)-butan-2-yl]-31,37-bis[(1R)-1-hydroxyethyl]-13,26,29,32,38,46-hexamethyl-12,28,34-tri(propan-2-yl)-16-oxa-1,4,10,13,23,26,29,32,35,38,44,47-dodecazapentacyclo[47.4.0.06,10.018,23.040,44]tripentacontane-2,5,11,14,17,24,27,30,33,36,39,45,48-tridecone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H118N12O16/c1-19-44(9)56-69(96)83-36-26-24-32-50(83)62(89)75-46(11)65(92)85-39-29-35-52(85)66(93)81(17)60(47(12)87)64(91)76-55(41(3)4)68(95)82(18)61(48(13)88)71(98)79(15)57(42(5)6)70(97)80(16)59(45(10)20-2)73(100)86-37-27-25-33-53(86)74(101)102-54(40-49-30-22-21-23-31-49)67(94)78(14)58(43(7)8)72(99)84-38-28-34-51(84)63(90)77-56/h21-23,30-31,41-48,50-61,87-88H,19-20,24-29,32-40H2,1-18H3,(H,75,89)(H,76,91)(H,77,90)/t44-,45-,46-,47+,48+,50-,51-,52-,53-,54?,55-,56-,57-,58-,59-,60-,61-/m0/s1
InChI Key MLTITUYSRRBDDU-AXEAHNQASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C74H118N12O16
Molecular Weight 1431.80 g/mol
Exact Mass 1430.87887572 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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RefChem:928901
(3S,6S,12S,18S,25S,28S,31S,34S,37S,40S,46S,49S)-15-benzyl-3,25-bis((2S)-butan-2-yl)-31,37-bis((1R)-1-hydroxyethyl)-13,26,29,32,38,46-hexamethyl-12,28,34-tri(propan-2-yl)-16-oxa-1,4,10,13,23,26,29,32,35,38,44,47-dodecazapentacyclo(47.4.0.06,10.018,23.040,44)tripentacontane-2,5,11,14,17,24,27,30,33,36,39,45,48-tridecone

2D Structure

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2D Structure of Petriellin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7875 78.75%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4847 48.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8255 82.55%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8315 83.15%
CYP3A4 substrate + 0.6917 69.17%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.7878 78.78%
CYP3A4 inhibition - 0.9365 93.65%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.7467 74.67%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.9441 94.41%
CYP2C8 inhibition + 0.6572 65.72%
CYP inhibitory promiscuity - 0.9416 94.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6045 60.45%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7980 79.80%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7129 71.29%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6252 62.52%
skin sensitisation - 0.9022 90.22%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8664 86.64%
Acute Oral Toxicity (c) III 0.6391 63.91%
Estrogen receptor binding + 0.7453 74.53%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.6857 68.57%
Glucocorticoid receptor binding + 0.7652 76.52%
Aromatase binding + 0.6803 68.03%
PPAR gamma + 0.7926 79.26%
Honey bee toxicity - 0.8024 80.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7537 75.37%

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.68% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.49% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.88% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.37% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.22% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.35% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.08% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 89.26% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.78% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.43% 97.25%
CHEMBL4072 P07858 Cathepsin B 88.22% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.38% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.12% 96.31%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.77% 99.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.61% 99.23%
CHEMBL1949 P62937 Cyclophilin A 85.59% 98.57%
CHEMBL4447 Q9Y337 Kallikrein 5 83.72% 87.50%
CHEMBL3401 O75469 Pregnane X receptor 83.69% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.35% 93.00%
CHEMBL3524 P56524 Histone deacetylase 4 82.24% 92.97%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.97% 85.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.65% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.49% 89.00%
CHEMBL4208 P20618 Proteasome component C5 80.38% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.18% 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 102254288
LOTUS LTS0148141
wikiData Q105167096