CNP0318437.0

[5-acetoxy-4-[4-(acetoxymethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-3-[3,4-dihydroxy-5-[3-hydroxy-5-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
2.13
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
1452.67729
Mol. Formula
C68H108O33

Representations

Molecular details

COCONUT id
CNP0318437.0
Name
-
IUPAC name
[5-acetoxy-4-[4-(acetoxymethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-3-[3,4-dihydroxy-5-[3-hydroxy-5-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
InChI
InChI=1S/C68H108O33/c1-26-39(76)41(78)44(81)55(90-26)97-50-35(22-70)95-58(47(50)84)96-48-27(2)91-56(46(83)43(48)80)99-52-51(98-60-53(85)67(87,25-89-60)24-88-29(4)72)49(93-30(5)73)28(3)92-59(52)101-61(86)68-17-16-62(6,7)18-32(68)31-12-13-37-63(8)19-33(74)54(100-57-45(82)42(79)40(77)34(21-69)94-57)64(9,23-71)36(63)14-15-65(37,10)66(31,11)20-38(68)75/h12,26-28,32-60,69-71,74-85,87H,13-25H2,1-11H3
InChIKey
OUUKNKCZWMISMU-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(=O)OCC1(O)COC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C1O
Murcko Framework
O1CCCCC1OC2COC(OC3COC(OC4C(OCCC4OC5OCCC5)OCC67CCCCC7C8=CCC9C(CCC%10CC(OC%11OCCCC%11)CCC%109)C8CC6)CC3)C2
Synonyms
  • (2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2R,3R,4S)-4-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxolan-2-yl]oxy}

Chemical classification

NP Classification

References

Citations

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SuperNatural 3.0 is a freely accessible database of natural products and their derivatives, offering a comprehensive resource for researchers and professionals in various fields. Natural products, which are chemical compounds produced by living organisms, have been integral to medicine and healing for millennia and continue to be a crucial source of potential therapeutic agents. The database provides detailed structural and physicochemical information on a vast array of natural compounds, along with data on pathways, mechanisms of action, toxicity, and vendor information where available. SuperNatural 3.0 also includes predictions for drug-like chemical spaces targeting specific diseases and body systems, enhancing its utility in drug discovery efforts. Additionally, the database incorporates predictions for potential sweetness profiles of compounds, addressing the growing demand for natural food ingredients. This valuable resource is available without any registration requirements, facilitating easy access for users worldwide via the provided web address. License: No Licensing information (Cite paper).

10.71606/coconut.cnpc0063

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Super Natural II is a comprehensive natural product database that serves as a valuable resource for drug discovery and development. This updated version significantly expands upon its predecessor, offering a vast collection of natural compounds along with their structural and physicochemical properties. The database facilitates the exploration of topological pharmacophore patterns shared between natural products and commercial drugs, contributing to a deeper understanding of their potential therapeutic applications. Super Natural II provides users with advanced search capabilities, including template-based similarity searches and substructure queries. Additionally, it offers predicted toxicity information for many compounds and includes vendor details for easy sourcing. The database also integrates pathway information related to the synthesis and degradation of natural products, as well as insights into their mechanisms of action compared to structurally similar drugs and their target proteins. By consolidating this wealth of information into a freely accessible platform, Super Natural II addresses the challenges of scattered or restricted natural product data, supporting researchers in their quest for novel drug candidates inspired by nature. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0044

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C68H108O33
  • Mol. Weight 1452.67729
  • Total atom number : 209
  • Heavy atom number : 101
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 18
  • Minimal number of rings : 11
  • Formal Charge : 209
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.13
  • Alogp : -3.97
  • TopoPSA : 504.11
  • Fsp3 : 0.93
  • Hydrogen Bond Acceptor Count : 33
  • Hydrogen Bond Donor Count : 16
  • Lipinski Hydrogen Bond Acceptor Count : 33
  • Lipinski Hydrogen Bond Donor Count : 16
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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