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(2R,4S,5R,6R,7S,8R,9S)-15-[(6aS,7R,8S,9R,10S,10aS)-9-[(2S,5S,6R)-5-[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-5-[(2S,5S,6R)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione

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 99de2b68-c01b-413c-ba50-7a7d032a1c4b
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (2R,4S,5R,6R,7S,8R,9S)-15-[(6aS,7R,8S,9R,10S,10aS)-9-[(2S,5S,6R)-5-[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-5-[(2S,5S,6R)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C83H110O36/c1-13-22-80(101)77(117-45-19-16-43(31(5)108-45)114-47-21-24-79(100,34(8)84)35(9)112-47)67(96)70(115-48-27-40(86)59(88)32(6)110-48)38-26-36-25-37-51(61(90)50(36)75(98)82(38,80)102)62(91)55(73(106-12)69(37)104-10)54-63(92)52-53(66(95)72(54)105-11)64(93)56-57(65(52)94)76(99)83(103)58-71(56)119-81(83,23-14-2)78(68(97)74(58)116-49-28-41(87)60(89)33(7)111-49)118-46-20-17-42(30(4)109-46)113-44-18-15-39(85)29(3)107-44/h25,29-33,35,38-49,58-60,67-68,70-71,74,77-78,85-91,93-94,96-97,100-103H,13-24,26-28H2,1-12H3/t29-,30-,31-,32+,33-,35+,38+,39+,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,58-,59+,60+,67+,68-,70-,71+,74+,77-,78-,79-,80+,81+,82-,83-/m1/s1
InChI Key WYVNHQPOEAJLTF-WOCNJJRGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C83H110O36
Molecular Weight 1683.70 g/mol
Exact Mass 1682.6776798 g/mol
Topological Polar Surface Area (TPSA) 536.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4S,5R,6R,7S,8R,9S)-15-[(6aS,7R,8S,9R,10S,10aS)-9-[(2S,5S,6R)-5-[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-5-[(2S,5S,6R)-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.24% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.44% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.90% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.46% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.19% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 92.81% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.16% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.22% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.67% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.16% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.97% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.96% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.88% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.75% 82.38%
CHEMBL340 P08684 Cytochrome P450 3A4 88.96% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.92% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 87.60% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.37% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.38% 94.42%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.76% 80.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.45% 92.50%
CHEMBL2535 P11166 Glucose transporter 85.30% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.39% 89.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.84% 97.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.35% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.97% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.42% 96.21%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.79% 86.67%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.26% 93.04%
CHEMBL217 P14416 Dopamine D2 receptor 80.91% 95.62%

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 162898829
LOTUS LTS0183090
wikiData Q105322767