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[6-[6-[5,7-Dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

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 ca57110b-1a8a-49f7-9543-53c8b7c7f9e9
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H130O30/c1-13-65(107-69-39-81(12,102)79(49(11)106-69)110-68-38-63(92)76(48(10)105-68)111-80(101)46(8)75(109-67-30-29-61(90)47(9)104-67)50-25-28-59-60(32-50)62(91)31-42(4)70(59)95)43(5)72(97)44(6)73(98)45(7)74-41(3)24-27-52(84)18-15-20-55(87)34-56(88)35-57(89)36-58-37-64(93)77(99)82(103,112-58)78(100)71(96)40(2)23-26-51(83)17-14-19-53(85)33-54(86)21-16-22-66(94)108-74/h16,22,24-25,27-28,31-32,40-41,43-49,51-58,61,63-65,67-69,71-77,79,83-90,92-93,96-99,102-103H,13-15,17-21,23,26,29-30,33-39H2,1-12H3
InChI Key PUKGQPGGCCQJDK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H130O30
Molecular Weight 1595.90 g/mol
Exact Mass 1594.86469272 g/mol
Topological Polar Surface Area (TPSA) 492.00 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[5,7-Dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.35% 96.77%
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.13% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.07% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.69% 97.09%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 97.41% 95.52%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.06% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.12% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.03% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.75% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.73% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.35% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.86% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.44% 97.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.23% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.93% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.77% 95.89%
CHEMBL4208 P20618 Proteasome component C5 90.63% 90.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 90.61% 90.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.53% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.48% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.01% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.46% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.12% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.85% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.72% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.70% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 86.50% 92.50%
CHEMBL268 P43235 Cathepsin K 85.76% 96.85%
CHEMBL3401 O75469 Pregnane X receptor 84.18% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.11% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.08% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.62% 95.58%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.78% 98.75%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.99% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.80% 99.23%
CHEMBL5028 O14672 ADAM10 81.30% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.82% 89.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.79% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.73% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.65% 93.04%

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 162896423
LOTUS LTS0128125
wikiData Q104195440