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Martinomycin

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 b3778965-99f4-430d-9285-8ad09f929b17
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (2R)-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H84O17/c1-24-40(62-39-21-19-32(54-11)30(7)59-39)26(3)47(10,52)65-41(24)35-17-16-33(60-35)34-18-20-37(61-34)46(9)43(57-14)28(5)49(66-46)25(2)36(55-12)22-31(63-49)23-38-45(8,58-15)42(56-13)27(4)48(53,64-38)29(6)44(50)51/h24-43,52-53H,16-23H2,1-15H3,(H,50,51)/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,45-,46+,47-,48-,49-/m0/s1
InChI Key VIAPPZHHJMCDEJ-JXBMCXTESA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C49H84O17
Molecular Weight 945.20 g/mol
Exact Mass 944.57085121 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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160791-16-2
LL-D 37187alpha;Martinomycin
(2R)-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]propanoic acid

2D Structure

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2D Structure of Martinomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6623 66.23%
Caco-2 - 0.8703 87.03%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7880 78.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8369 83.69%
OATP1B3 inhibitior + 0.8835 88.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8509 85.09%
P-glycoprotein inhibitior + 0.7622 76.22%
P-glycoprotein substrate + 0.7246 72.46%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate - 0.5913 59.13%
CYP2D6 substrate - 0.8870 88.70%
CYP3A4 inhibition - 0.8871 88.71%
CYP2C9 inhibition - 0.8637 86.37%
CYP2C19 inhibition - 0.8742 87.42%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.9350 93.50%
CYP2C8 inhibition + 0.7293 72.93%
CYP inhibitory promiscuity - 0.8356 83.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6132 61.32%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.6833 68.33%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5808 58.08%
Human Ether-a-go-go-Related Gene inhibition + 0.8168 81.68%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5574 55.74%
skin sensitisation - 0.9121 91.21%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7015 70.15%
Acute Oral Toxicity (c) I 0.7073 70.73%
Estrogen receptor binding + 0.7468 74.68%
Androgen receptor binding + 0.7556 75.56%
Thyroid receptor binding + 0.5169 51.69%
Glucocorticoid receptor binding + 0.8112 81.12%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.7980 79.80%
Honey bee toxicity - 0.6411 64.11%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7779 77.79%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.42% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.08% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.01% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.73% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.58% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.95% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 89.96% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 89.47% 91.19%
CHEMBL206 P03372 Estrogen receptor alpha 87.09% 97.64%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.69% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.66% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 86.43% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.28% 97.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.29% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.16% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.13% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.08% 99.23%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 83.03% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.99% 95.89%
CHEMBL2581 P07339 Cathepsin D 82.03% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 81.49% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 81.44% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.04% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.37% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.16% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.11% 95.50%

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 9832886
LOTUS LTS0145005
wikiData Q77279505