5beta,6beta-epoxyphysalin C

ID: ALA4875654

PubChem CID: 164627220

Max Phase: Preclinical

Molecular Formula: C28H30O10

Molecular Weight: 526.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@@]14[C@@](O)(CC[C@H]1[C@H]3C[C@H]3O[C@]35CC=CC(=O)[C@]15C)C(=O)O[C@@]24C

Standard InChI:  InChI=1S/C28H30O10/c1-12-20(31)35-17-11-22(12,2)18-19(30)27(34)14-10-16-26(36-16)8-5-6-15(29)23(26,3)13(14)7-9-25(33)21(32)37-24(17,4)28(18,25)38-27/h5-6,13-14,16-18,33-34H,1,7-11H2,2-4H3/t13-,14+,16+,17+,18-,22+,23-,24-,25+,26+,27+,28-/m0/s1

Standard InChI Key:  BWJLYCVGBIYOLN-SAOJKURKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875654

   ---

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: 526.54

Molecular Weight (Monoisotopic): 526.1839

AlogP: 0.67

#Rotatable Bonds: ┄

Polar Surface Area: 148.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.08

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: 3.71

References

1. Xu GB, Xu YM, Wijeratne EMK, Ranjbar F, Liu MX, Gunatilaka AAL..  (2021)  Cytotoxic Physalins from Aeroponically Grown Physalis acutifolia.,  84  (2.0): [PMID:33586438] [10.1021/acs.jnatprod.0c00380]

Source

Source(1):

• Scientific Literature