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Esperamicin X

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 6c9909d4-1c2a-4434-9786-482d97706430
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
IUPAC Name [(2S,3R,4S,6S)-6-[[(1R,2R,9S,14R,16R)-2,9-dihydroxy-14-(methoxycarbonylamino)-15-oxo-13-thiatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7,10-tetraen-16-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H40N2O14S/c1-16-27(39)24(51-33(43)19-13-22(47-4)23(48-5)14-21(19)37-32(42)17(2)46-3)15-26(50-16)52-31-28(40)29(38-34(44)49-6)36-25(11-12-53-36)35(31,45)20-10-8-7-9-18(20)30(36)41/h7-11,13-14,16,24,26-27,29-31,39,41,45H,2,12,15H2,1,3-6H3,(H,37,42)(H,38,44)/t16-,24-,26-,27+,29+,30+,31-,35-,36+/m0/s1
InChI Key VJHJKMGVGQWRIC-PFRUFCEFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H40N2O14S
Molecular Weight 756.80 g/mol
Exact Mass 756.22002513 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.86
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Esperamicin X

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7199 71.99%
Caco-2 - 0.8541 85.41%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5621 56.21%
OATP2B1 inhibitior + 0.5691 56.91%
OATP1B1 inhibitior + 0.8425 84.25%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9054 90.54%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9657 96.57%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate + 0.7446 74.46%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition + 0.5546 55.46%
CYP2C9 inhibition - 0.5828 58.28%
CYP2C19 inhibition - 0.6000 60.00%
CYP2D6 inhibition - 0.8755 87.55%
CYP1A2 inhibition - 0.7576 75.76%
CYP2C8 inhibition + 0.7842 78.42%
CYP inhibitory promiscuity - 0.5171 51.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5020 50.20%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.7720 77.20%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6733 67.33%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5842 58.42%
Acute Oral Toxicity (c) III 0.5688 56.88%
Estrogen receptor binding + 0.8622 86.22%
Androgen receptor binding + 0.7355 73.55%
Thyroid receptor binding + 0.6077 60.77%
Glucocorticoid receptor binding + 0.7577 75.77%
Aromatase binding + 0.6654 66.54%
PPAR gamma + 0.7855 78.55%
Honey bee toxicity - 0.5998 59.98%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.85% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.63% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.48% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.77% 91.07%
CHEMBL2581 P07339 Cathepsin D 92.69% 98.95%
CHEMBL2535 P11166 Glucose transporter 92.48% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.48% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 92.42% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.85% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.34% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.45% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.31% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.60% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.52% 97.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.30% 92.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.04% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.80% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.38% 92.62%
CHEMBL5028 O14672 ADAM10 86.05% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.46% 94.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.33% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.26% 81.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.82% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.77% 83.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.32% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.83% 99.17%

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 146684974
LOTUS LTS0093528
wikiData Q105287254