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Demethylolivomycin 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 428918d0-160d-41a2-b094-478a15e81c37
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[6-[6-[[6-[5-acetyloxy-4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
SMILES (Canonical) CC1C(C(CC(O1)OC2CC(OC(C2OC(=O)C)C)OC3=CC(=C4C(=C3)C=C5CC(C(C(=O)C5=C4O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C(C)C)(C)O)C(C(=O)C(C(C)O)O)OC)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CC(OC(C2OC(=O)C)C)OC3=CC(=C4C(=C3)C=C5CC(C(C(=O)C5=C4O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C(C)C)(C)O)C(C(=O)C(C(C)O)O)OC)O)O)O
InChI InChI=1S/C57H82O26/c1-21(2)56(69)83-55-27(8)76-42(20-57(55,10)70)80-36-17-40(73-24(5)48(36)65)79-35-18-41(74-25(6)47(35)64)82-54-32(53(71-11)51(68)45(62)22(3)58)14-30-12-29-13-31(15-33(60)43(29)49(66)44(30)50(54)67)78-39-19-37(52(26(7)75-39)77-28(9)59)81-38-16-34(61)46(63)23(4)72-38/h12-13,15,21-27,32,34-42,45-48,52-55,58,60-66,70H,14,16-20H2,1-11H3
InChI Key ZIUTZULQAIKKKE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C57H82O26
Molecular Weight 1183.20 g/mol
Exact Mass 1182.50943272 g/mol
Topological Polar Surface Area (TPSA) 370.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 26
H-Bond Donor 9
Rotatable Bonds 18

Synonyms

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86917-61-5
[6-[6-[6-[[6-[5-acetyloxy-4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
Olivomycin D, 4B-O-demethyl-3D-(2,6-dideoxy-3-C-methyl-4-O-(2-methyl-1-oxopropyl)-alpha-L-arabino-hexapyranosyl)-

2D Structure

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2D Structure of Demethylolivomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7350 73.50%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5181 51.81%
OATP2B1 inhibitior - 0.8673 86.73%
OATP1B1 inhibitior + 0.8149 81.49%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.8100 81.00%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8835 88.35%
CYP3A4 inhibition - 0.8008 80.08%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.9277 92.77%
CYP2D6 inhibition - 0.8976 89.76%
CYP1A2 inhibition - 0.6182 61.82%
CYP2C8 inhibition + 0.7275 72.75%
CYP inhibitory promiscuity - 0.9764 97.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5726 57.26%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7833 78.33%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5550 55.50%
skin sensitisation - 0.8817 88.17%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5600 56.00%
Acute Oral Toxicity (c) III 0.4805 48.05%
Estrogen receptor binding + 0.8421 84.21%
Androgen receptor binding + 0.8329 83.29%
Thyroid receptor binding + 0.7075 70.75%
Glucocorticoid receptor binding + 0.8681 86.81%
Aromatase binding + 0.8136 81.36%
PPAR gamma + 0.8679 86.79%
Honey bee toxicity - 0.6079 60.79%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9650 96.50%

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 99.87% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.83% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 99.10% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.14% 98.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 96.93% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.89% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.71% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.27% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.87% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.56% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.27% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.50% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.49% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.29% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.27% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.17% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.02% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.60% 95.64%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.07% 85.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.44% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.33% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.31% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.67% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.60% 96.00%
CHEMBL2535 P11166 Glucose transporter 83.17% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.70% 90.71%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 82.14% 81.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.04% 97.21%
CHEMBL4208 P20618 Proteasome component C5 81.86% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.76% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.18% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.85% 83.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.70% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.46% 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 3081610
LOTUS LTS0230910
wikiData Q105377525