celaspaculin L; 1alpha,2beta,8beta,15-Tetraacetoxy-9beta-furoyloxydihydro-beta-agarofuran

ID: ALA4641466

PubChem CID: 156017265

Max Phase: Preclinical

Molecular Formula: C28H36O12

Molecular Weight: 564.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)[C@@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O

Standard InChI:  InChI=1S/C28H36O12/c1-14-10-21(36-16(3)30)23(38-18(5)32)27(13-35-15(2)29)24(39-25(33)19-8-9-34-12-19)22(37-17(4)31)20-11-28(14,27)40-26(20,6)7/h8-9,12,14,20-24H,10-11,13H2,1-7H3/t14-,20+,21-,22+,23+,24+,27+,28+/m1/s1

Standard InChI Key:  RTXDBLGUHNPIKG-BQSDSTTMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4641466

   ---

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: 564.58

Molecular Weight (Monoisotopic): 564.2207

AlogP: 2.76

#Rotatable Bonds: 7

Polar Surface Area: 153.87

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: 2.49

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