CNP0442137.0

[1-[[16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-tetrahydropyran-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]methyl]-3-methyl-butyl] acetate

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).
1.66
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1484.7035
Mol. Formula
C69H112O34

Representations

Molecular details

COCONUT id
CNP0442137.0
Name
-
IUPAC name
[1-[[16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-tetrahydropyran-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-6-yl]methyl]-3-methyl-butyl] acetate
InChI
InChI=1S/C69H112O34/c1-27(2)19-29(91-28(3)75)20-68(8)39-14-17-67(7)31-11-12-38-65(4,5)40(15-16-66(38,6)30(31)13-18-69(39,67)64(87)103-68)98-63-57(45(80)37(26-90-63)97-59-50(85)55(43(78)34(23-72)92-59)100-60-48(83)53(88-9)41(76)32(21-70)93-60)102-58-47(82)46(81)52(36(25-74)96-58)99-62-51(86)56(44(79)35(24-73)95-62)101-61-49(84)54(89-10)42(77)33(22-71)94-61/h11,27,29-30,32-63,70-74,76-86H,12-26H2,1-10H3
InChIKey
CZBZMGAVUDARLL-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3COC(OC4CCC5(C)C6CCC78C(=O)OC(C)(CC(CC(C)C)OC(C)=O)C7CCC8(C)C6=CCC5C4(C)C)C(OC4OC(CO)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(OC)C6O)C5O)C(O)C4O)C3O)C2O)C1O
Murcko Framework
O1CC2CCC3C4=CCC5CC(OC6OCC(OC7OCCC(OC8OCCCC8)C7)CC6OC9OCC(OC%10OCCC(OC%11OCCCC%11)C%10)CC9)CCC5C4CCC32C1

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 : C69H112O34
  • Mol. Weight 1484.7035
  • Total atom number : 215
  • Heavy atom number : 103
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 24
  • Minimal number of rings : 11
  • Formal Charge : 215
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.66
  • Alogp : -4.49
  • TopoPSA : 505.50
  • Fsp3 : 0.94
  • Hydrogen Bond Acceptor Count : 34
  • Hydrogen Bond Donor Count : 16
  • Lipinski Hydrogen Bond Acceptor Count : 34
  • Lipinski Hydrogen Bond Donor Count : 16
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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