Celaspaculin M; 1alpha,6beta,8beta,15-Tetraacetoxy-9beta-furoyloxy-4beta-hydroxydihydro-beta-agarofuran

ID: ALA4642628

PubChem CID: 156016546

Max Phase: Preclinical

Molecular Formula: C28H36O13

Molecular Weight: 580.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O

Standard InChI:  InChI=1S/C28H36O13/c1-14(29)36-13-27-19(37-15(2)30)8-10-26(7,34)28(27)22(39-17(4)32)20(25(5,6)41-28)21(38-16(3)31)23(27)40-24(33)18-9-11-35-12-18/h9,11-12,19-23,34H,8,10,13H2,1-7H3/t19-,20+,21-,22+,23-,26-,27-,28-/m0/s1

Standard InChI Key:  AACTUSAKPIKXKW-KDJWFPAHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4642628

   ---

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: 580.58

Molecular Weight (Monoisotopic): 580.2156

AlogP: 1.87

#Rotatable Bonds: 7

Polar Surface Area: 174.10

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.75

CX Basic pKa: ┄

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.37

Np Likeness Score: 2.60

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