CNP0401869.0

Physodine B

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).
2.43
Annotation Level
★ ★ ☆ ☆ ☆
Mol. Weight
838.36232
Mol. Formula
C41H58O18

Representations

Molecular details

COCONUT id
CNP0401869.0
Name
Physodine B
IUPAC name
[3-[3-acetoxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
InChI
InChI=1S/C41H58O18/c1-19-33(59-36-32(49)31(48)30(47)28(16-42)58-36)34(52-5)35(56-21(3)45)37(54-19)57-27-15-40(50)12-9-25-24(39(40,18-43)14-26(27)55-20(2)44)8-11-38(4)23(10-13-41(25,38)51)22-6-7-29(46)53-17-22/h6-7,17-19,23-28,30-37,42,47-51H,8-16H2,1-5H3
InChIKey
VQVTXWYVJLGLMY-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1C(OC2OC(CO)C(O)C(O)C2O)C(C)OC(OC2CC3(O)CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C=O)CC2OC(C)=O)C1OC(C)=O
Murcko Framework
O1C=C(C=CC1)C2CCC3C2CCC4C5CCC(OC6OCC(OC7OCCCC7)CC6)CC5CCC34
Synonyms
  • 122051-34-7
  • DTXSID50924065
  • 3-[(2-O-Acetyl-6-deoxy-4-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-2-(acetyloxy)-5,14-dihydroxy-19-oxobufa-20,22-dienolide

Chemical classification

NP Classification

References

Citations

No citations

Collections

UNPD (Universal Natural Products Database)

The Universal Natural Products Database provides a comprehensive collection of natural product structures, their reported biological activities, and virtual screening results. This database offers valuable insights into the chemical diversity and potential pharmaceutical applications of natural compounds. Analysis reveals significant overlap between natural products and FDA-approved drugs in chemical space, suggesting a wealth of potential lead compounds for drug discovery. The database also highlights the polypharmacology of natural products, with many compounds demonstrating interactions with multiple target proteins. To complement existing experimental data, high-throughput virtual screening was conducted against a wide range of target proteins associated with FDA-approved drugs. This approach enabled predictions of the most promising natural products for drug discovery and their potential therapeutic indications. Overall, the Natural Products Database demonstrates that natural compounds possess vast chemical diversity, favourable drug-like properties, and the ability to interact with multiple cellular targets, making them a rich source for pharmaceutical research and development. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0050

Molecular Properties

  • Mol. Formula : C41H58O18
  • Mol. Weight 838.36232
  • Total atom number : 117
  • Heavy atom number : 59
  • Aromatic Ring Count : 1
  • Rotatable Bond count : 10
  • Minimal number of rings : 7
  • Formal Charge : 117
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.43
  • Alogp : -0.02
  • TopoPSA : 267.41
  • Fsp3 : 0.81
  • Hydrogen Bond Acceptor Count : 18
  • Hydrogen Bond Donor Count : 6
  • Lipinski Hydrogen Bond Acceptor Count : 18
  • Lipinski Hydrogen Bond Donor Count : 6
  • Lipinski RO5 Violations : 3

Contributors

1
COCONUT Curator
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