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Arenastatin 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 d9d2b5dc-e54e-48f0-af46-e1c67ff0f028
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical) CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCCC(=O)O1)CC2=CC=C(C=C2)OC)C(C)C3C(O3)C4=CC=CC=C4
SMILES (Isomeric) C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O1)CC(C)C)CC2=CC=C(C=C2)OC)[C@@H]3[C@H](O3)C4=CC=CC=C4
InChI InChI=1S/C34H42N2O8/c1-21(2)19-28-34(40)43-27(22(3)31-32(44-31)24-9-6-5-7-10-24)11-8-12-29(37)36-26(33(39)35-18-17-30(38)42-28)20-23-13-15-25(41-4)16-14-23/h5-10,12-16,21-22,26-28,31-32H,11,17-20H2,1-4H3,(H,35,39)(H,36,37)/b12-8+/t22-,26+,27-,28-,31+,32+/m0/s1
InChI Key GPUHMLPBKTYERL-DEIZWQRYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42N2O8
Molecular Weight 606.70 g/mol
Exact Mass 606.29411630 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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ARENASTATIN A
CHEMBL264224
SCHEMBL1347646

2D Structure

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2D Structure of Arenastatin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8985 89.85%
Caco-2 - 0.8012 80.12%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6516 65.16%
OATP2B1 inhibitior - 0.5667 56.67%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8311 83.11%
BSEP inhibitior + 0.9799 97.99%
P-glycoprotein inhibitior + 0.9291 92.91%
P-glycoprotein substrate + 0.7194 71.94%
CYP3A4 substrate + 0.6768 67.68%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.6482 64.82%
CYP2C9 inhibition - 0.8046 80.46%
CYP2C19 inhibition - 0.7760 77.60%
CYP2D6 inhibition - 0.8446 84.46%
CYP1A2 inhibition - 0.8583 85.83%
CYP2C8 inhibition + 0.6503 65.03%
CYP inhibitory promiscuity - 0.8474 84.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5839 58.39%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9412 94.12%
Skin irritation - 0.7700 77.00%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7850 78.50%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5595 55.95%
Acute Oral Toxicity (c) III 0.6123 61.23%
Estrogen receptor binding + 0.7699 76.99%
Androgen receptor binding + 0.7111 71.11%
Thyroid receptor binding + 0.5800 58.00%
Glucocorticoid receptor binding + 0.7827 78.27%
Aromatase binding - 0.4844 48.44%
PPAR gamma + 0.7820 78.20%
Honey bee toxicity - 0.7753 77.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9178 91.78%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.31% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.46% 83.82%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.38% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.34% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.31% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 90.20% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.14% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.93% 92.62%
CHEMBL4208 P20618 Proteasome component C5 88.89% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.14% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.78% 96.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.32% 92.67%
CHEMBL3401 O75469 Pregnane X receptor 85.43% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 85.34% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.56% 86.33%
CHEMBL4616 Q92847 Ghrelin receptor 84.27% 92.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.15% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.96% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.87% 92.88%
CHEMBL3837 P07711 Cathepsin L 81.88% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.37% 97.64%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.05% 94.66%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.00% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.26% 97.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.08% 89.67%

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.
Neurolaena lobata

Cross-Links

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PubChem 9938734
NPASS NPC212699
ChEMBL CHEMBL264224
LOTUS LTS0225764
wikiData Q75057338