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Marcellomycin

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 642c79fa-9cef-4686-8bcb-03514f2a75a4
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical) CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)O)N(C)C)O
SMILES (Isomeric) CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O)O)N(C)C)O
InChI InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3/t16-,17-,18-,21-,24-,25-,26-,27-,28-,29-,34-,35+,39+,40+,42+/m0/s1
InChI Key VJRAUFKOOPNFIQ-TVEKBUMESA-N
Popularity 31 references in papers

Physical and Chemical Properties

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Molecular Formula C42H55NO17
Molecular Weight 845.90 g/mol
Exact Mass 845.34699929 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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Rhodirubin E
63710-10-1
Antibiotic MA 144U2
CCRIS 2263
3296X8L13E
UNII-3296X8L13E
NSC 265211
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
1-Naphthacenecarboxylic acid, 4-((O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-
NSC-265211
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Marcellomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8018 80.18%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4015 40.15%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.9035 90.35%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7053 70.53%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8381 83.81%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition - 0.8224 82.24%
CYP2C9 inhibition - 0.8802 88.02%
CYP2C19 inhibition - 0.8859 88.59%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.5646 56.46%
CYP2C8 inhibition - 0.6544 65.44%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.8015 80.15%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis + 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5193 51.93%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.9014 90.14%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8364 83.64%
Acute Oral Toxicity (c) II 0.4556 45.56%
Estrogen receptor binding + 0.8633 86.33%
Androgen receptor binding + 0.8111 81.11%
Thyroid receptor binding + 0.5287 52.87%
Glucocorticoid receptor binding + 0.8315 83.15%
Aromatase binding + 0.7735 77.35%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.7226 72.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9273 92.73%

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 99.79% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.64% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.75% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.37% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.26% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.54% 96.21%
CHEMBL4208 P20618 Proteasome component C5 89.60% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.44% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.06% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.22% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.21% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.38% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.31% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.22% 85.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.91% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.13% 95.64%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.73% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.12% 95.93%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.72% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.31% 99.15%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.03% 92.88%

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.
Garcinia cowa
Garcinia oblongifolia
Garcinia yunnanensis

Cross-Links

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PubChem 107861
LOTUS LTS0042638
wikiData Q105328544