Withaphysalin X

ID: ALA4558045

PubChem CID: 155554447

Max Phase: Preclinical

Molecular Formula: C28H36O8

Molecular Weight: 500.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(CO)C(=O)O[C@@H]([C@]2(C)OC(O)[C@@]34CC[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@](O)(CC[C@H]23)O4)C1

Standard InChI:  InChI=1S/C28H36O8/c1-15-13-22(34-23(31)17(15)14-29)26(3)20-10-12-28(33)19-8-7-16-5-4-6-21(30)25(16,2)18(19)9-11-27(20,36-28)24(32)35-26/h4,6-7,18-20,22,24,29,32-33H,5,8-14H2,1-3H3/t18-,19+,20+,22+,24?,25-,26+,27+,28-/m0/s1

Standard InChI Key:  LTEZWKBWTIDVDQ-AZZZFIKWSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4558045

   ---

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: 500.59

Molecular Weight (Monoisotopic): 500.2410

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.12

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 3.44

References

1. Castro SJ, Casero CN, Padrón JM, Padrón JM, Nicotra VE..  (2019)  Selective Antiproliferative Withanolides from Species in the Genera Eriolarynx and Deprea.,  82  (5): [PMID:31070367] [10.1021/acs.jnatprod.9b00117]

Source

Source(1):

• Scientific Literature