CNP0435359.0

5-[3-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-3,6-dimethyl-tetrahydropyran-2-yl]oxy-2,6-dimethyl-hepta-1,5-dienyl]-6-hydroxy-6-(4-hydroxy-3,7-dimethyl-octa-2,6-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one

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).
1.74
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
908.54972
Mol. Formula
C49H80O15

Representations

Molecular details

COCONUT id
CNP0435359.0
Name
-
IUPAC name
5-[3-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-3,6-dimethyl-tetrahydropyran-2-yl]oxy-2,6-dimethyl-hepta-1,5-dienyl]-6-hydroxy-6-(4-hydroxy-3,7-dimethyl-octa-2,6-dienyl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one
InChI
InChI=1S/C49H80O15/c1-23(2)15-17-34(50)25(5)19-21-49(58)28(8)32-14-13-20-48(32,12)44(57)33(49)22-26(6)35(18-16-24(3)4)62-45-27(7)36(51)42(30(10)60-45)63-47-41(56)39(54)43(31(11)61-47)64-46-40(55)38(53)37(52)29(9)59-46/h15-16,19,22,27-43,45-47,50-56,58H,13-14,17-18,20-21H2,1-12H3
InChIKey
WKEIRGMXUAFGLL-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(C)=CCC(O)C(C)=CCC1(O)C(C=C(C)C(CC=C(C)C)OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2C)C(=O)C2(C)CCCC2C1C
Murcko Framework
O(CC=CC1CCC2CCCC2C1)C3OCC(OC4OCC(OC5OCCCC5)CC4)CC3

Chemical classification

NP Classification

References

Citations

No citations

Collections

CMNPD

CMNPD, a comprehensive marine natural products database, has been developed to meet the growing need for accessible data resources in marine drug discovery. This open-access platform offers curated data on over 31,000 chemical entities, including their properties, biological activity, source organism information, and literature references. It functions as an integrated tool for various tasks, such as structure dereplication, lead compound discovery, data mining, and chemical ecology investigation. The database is freely available at [https://www.cmnpd.org](https://www.cmnpd.org) and aims to facilitate drug discovery from marine resources for both MNPs researchers and the broader scientific community.

10.71606/coconut.cnpc0062

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C49H80O15
  • Mol. Weight 908.54972
  • Total atom number : 144
  • Heavy atom number : 64
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 15
  • Minimal number of rings : 5
  • Formal Charge : 144
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.74
  • Alogp : 3.91
  • TopoPSA : 234.29
  • Fsp3 : 0.82
  • Hydrogen Bond Acceptor Count : 15
  • Hydrogen Bond Donor Count : 8
  • Lipinski Hydrogen Bond Acceptor Count : 15
  • Lipinski Hydrogen Bond Donor Count : 8
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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