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[3-hydroxy-6-[[(5Z,13Z)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltetrasulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate

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 47bc43b2-c9b8-46dd-8bb1-c423ed18a66d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [3-hydroxy-6-[[(5Z,13Z)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltetrasulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H80N4O22S5/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-90-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19-
InChI Key DKKLHNXVRAMXCI-YYXSVKOOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C59H80N4O22S5
Molecular Weight 1357.60 g/mol
Exact Mass 1356.3867761 g/mol
Topological Polar Surface Area (TPSA) 453.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 29
H-Bond Donor 8
Rotatable Bonds 26

Synonyms

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133978-90-2
BMY 41339
BMY-41339

2D Structure

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2D Structure of [3-hydroxy-6-[[(5Z,13Z)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltetrasulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7368 73.68%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5576 55.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8021 80.21%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9722 97.22%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.8558 85.58%
CYP3A4 substrate + 0.7603 76.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8503 85.03%
CYP3A4 inhibition + 0.8609 86.09%
CYP2C9 inhibition - 0.6549 65.49%
CYP2C19 inhibition - 0.6033 60.33%
CYP2D6 inhibition - 0.8559 85.59%
CYP1A2 inhibition - 0.6606 66.06%
CYP2C8 inhibition + 0.8511 85.11%
CYP inhibitory promiscuity - 0.5384 53.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5306 53.06%
Eye corrosion - 0.9762 97.62%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7539 75.39%
Skin corrosion - 0.9101 91.01%
Ames mutagenesis - 0.5164 51.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7251 72.51%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5308 53.08%
skin sensitisation - 0.8205 82.05%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6548 65.48%
Acute Oral Toxicity (c) III 0.5674 56.74%
Estrogen receptor binding + 0.6921 69.21%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.6820 68.20%
Glucocorticoid receptor binding + 0.7613 76.13%
Aromatase binding + 0.6945 69.45%
PPAR gamma + 0.7980 79.80%
Honey bee toxicity - 0.5769 57.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 97.48% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.26% 85.14%
CHEMBL1914 P06276 Butyrylcholinesterase 96.51% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 95.48% 91.19%
CHEMBL4208 P20618 Proteasome component C5 95.16% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.04% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.51% 97.36%
CHEMBL2413 P32246 C-C chemokine receptor type 1 94.45% 89.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.36% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.80% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.78% 96.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.77% 94.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.57% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.51% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.98% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.96% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.88% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.83% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.77% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.76% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.40% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.86% 95.56%
CHEMBL5028 O14672 ADAM10 86.47% 97.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.17% 94.42%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.08% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.94% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.46% 95.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.23% 92.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.18% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.82% 97.14%
CHEMBL4015 P41597 C-C chemokine receptor type 2 84.72% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.48% 99.23%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.39% 97.53%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.19% 91.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.08% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.67% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 83.54% 83.82%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.90% 83.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.67% 82.50%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.14% 97.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.17% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.06% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6440879
LOTUS LTS0268919
wikiData Q105104041