Celaspaculin N; 1alpha,6beta-Diacetoxy-8beta,9beta-difuroyloxy-4beta,15-dihydroxydihydro-beta-agarofuran

ID: ALA4640337

PubChem CID: 156015199

Max Phase: Preclinical

Molecular Formula: C29H34O13

Molecular Weight: 590.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)c4ccoc4)[C@H](OC(=O)c4ccoc4)[C@]12CO)[C@H]3OC(C)=O

Standard InChI:  InChI=1S/C29H34O13/c1-15(31)38-19-6-9-27(5,35)29-22(39-16(2)32)20(26(3,4)42-29)21(40-24(33)17-7-10-36-12-17)23(28(19,29)14-30)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,30,35H,6,9,14H2,1-5H3/t19-,20+,21-,22+,23-,27-,28-,29-/m0/s1

Standard InChI Key:  PTXWMEYQMPJUIO-DLXLLYCNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4640337

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 590.58

Molecular Weight (Monoisotopic): 590.1999

AlogP: 2.19

#Rotatable Bonds: 7

Polar Surface Area: 181.17

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.72

CX Basic pKa: ┄

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: 2.40

References

1. Fu Y, Zhao W..  (2020)  Polyesterified Sesquiterpenoids from the Seeds of Celastrus paniculatus as Lifespan-Extending Agents for the Nematode Caenorhabditis elegans.,  83  (2): [PMID:32031809] [10.1021/acs.jnatprod.9b01199]

Source

Source(1):

• Scientific Literature