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(1S,2R,3R,6E,8S,9S,10S,12S,16S)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione

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 241f5b74-d726-4809-97cc-0ee65974d73d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,2R,3R,6E,8S,9S,10S,12S,16S)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione
SMILES (Canonical) CC1CC(C(C(O1)OC2C(CC(C(=O)CCC3C(O3)C(C(OC(=O)C=CC2C)C)COC4C(C(C(C(O4)C)O)OC)OC)(C)O)C)O)OC
SMILES (Isomeric) C[C@@H]1C[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](C[C@](C(=O)CC[C@H]3[C@@H](O3)[C@@H]([C@H](OC(=O)/C=C/[C@@H]2C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)(C)O)C)O)OC
InChI InChI=1S/C35H58O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10,13,17-24,27-34,38-40H,11-12,14-16H2,1-9H3/b13-10+/t17-,18-,19+,20+,21+,22+,23-,24+,27+,28-,29+,30-,31+,32+,33-,34+,35-/m0/s1
InChI Key NMCJUPSZVLSVGC-UZLVWVFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O14
Molecular Weight 702.80 g/mol
Exact Mass 702.38265652 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,3R,6E,8S,9S,10S,12S,16S)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione

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 99.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.09% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.89% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.15% 97.25%
CHEMBL1871 P10275 Androgen Receptor 89.35% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.01% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.45% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.88% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.46% 99.23%
CHEMBL2581 P07339 Cathepsin D 85.00% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.88% 94.00%
CHEMBL2039 P27338 Monoamine oxidase B 83.93% 92.51%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.71% 95.89%
CHEMBL5957 P21589 5'-nucleotidase 81.53% 97.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.20% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.16% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 81.12% 90.17%
CHEMBL4208 P20618 Proteasome component C5 80.65% 90.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.59% 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 162961171
LOTUS LTS0073378
wikiData Q105181698