CNP0263500.0

5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

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).
1.85
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1456.63582
Mol. Formula
C66H104O35

Representations

Molecular details

COCONUT id
CNP0263500.0
Name
-
IUPAC name
5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
InChI
InChI=1S/C66H104O35/c1-60(2)14-15-66(26(16-60)25-8-9-32-62(4)12-11-34(70)65(7,33(62)10-13-63(32,5)64(25,6)17-35(66)71)58(88)100-55-49(86)45(82)40(77)29(22-69)95-55)59(89)101-56-50(87)51(98-53-47(84)43(80)38(75)27(20-67)93-53)42(79)31(96-56)24-92-57-52(99-54-48(85)44(81)39(76)28(21-68)94-54)46(83)41(78)30(97-57)23-91-37(74)19-61(3,90)18-36(72)73/h8,26-35,38-57,67-71,75-87,90H,9-24H2,1-7H3,(H,72,73)
InChIKey
REKHJGKARKFDEX-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1(C)CCC2(C(=O)OC3OC(COC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2C1
Murcko Framework
O1CCCCC1OCC2CCCC3C2CCC4C5C(=CCC43)C6CCCCC6(COC7OC(COC8OCCCC8OC9OCCCC9)CC(OC%10OCCCC%10)C7)CC5

Chemical classification

NP Classification

References

Citations

No citations

Collections

NPASS

The NPASS natural product activity and species source database has been updated with significant enhancements to support drug discovery, medicinal plant research, and microbial investigations. This update expands the database's coverage of natural products (NPs), their activities against specific targets, and their composition in various species. The database now includes new data on composition and concentration values of NPs in different species, as well as extended information on NP activities against various targets. NPASS has also broadened its species source data, incorporating new types such as co-cultured and engineered microbes. Additionally, the update introduces estimated activity profiles for NPs without experimental data, utilizing the Chemical Checker tool. To further aid researchers, the database now provides computed drug-likeness properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) information for all NPs. These comprehensive updates make NPASS an even more valuable resource for researchers in the fields of natural product discovery and medicinal research. The updated version of NPASS is freely accessible online, promoting open access to this crucial scientific data. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0030

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C66H104O35
  • Mol. Weight 1456.63582
  • Total atom number : 205
  • Heavy atom number : 101
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 20
  • Minimal number of rings : 10
  • Formal Charge : 205
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.85
  • Alogp : -6.57
  • TopoPSA : 574.41
  • Fsp3 : 0.91
  • Hydrogen Bond Acceptor Count : 34
  • Hydrogen Bond Donor Count : 20
  • Lipinski Hydrogen Bond Acceptor Count : 34
  • Lipinski Hydrogen Bond Donor Count : 20
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
Report this compound
Request changes to this page

This website requires cookies, and the limited processing of your personal data in order to function. By using the site you are agreeing to this as outlined in our Privacy Notice and Terms of Use.