Paulliniogenin A; (1beta,3beta,5beta)-ethylidynetris(oxy)-16-oxobufa-14(15),20,22-trienolide

ID: ALA4872098

PubChem CID: 164624744

Max Phase: Preclinical

Molecular Formula: C26H30O6

Molecular Weight: 438.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC12O[C@H]3C[C@@H](O1)[C@]1(C)[C@H]4CC[C@@]5(C)C(=CC(=O)[C@@H]5c5ccc(=O)oc5)[C@@H]4CC[C@@]1(C3)O2

Standard InChI:  InChI=1S/C26H30O6/c1-23-8-7-17-16(18(23)11-19(27)22(23)14-4-5-21(28)29-13-14)6-9-26-12-15-10-20(24(17,26)2)31-25(3,30-15)32-26/h4-5,11,13,15-17,20,22H,6-10,12H2,1-3H3/t15-,16+,17-,20+,22-,23-,24-,25?,26-/m0/s1

Standard InChI Key:  CPVQEJHNNNFSHM-VJAUBLBASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872098

   ---

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: 438.52

Molecular Weight (Monoisotopic): 438.2042

AlogP: 4.09

#Rotatable Bonds: 1

Polar Surface Area: 74.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: 2.82

References

1. Nyamboki DK, Bedane KG, Hassan K, Brieger L, Strohmann C, Spiteller M, Matasyoh JC..  (2021)  Cytotoxic Compounds from the Stem Bark of Two subsp. of Bersama abyssinica.,  84  (5.0): [PMID:33974421] [10.1021/acs.jnatprod.0c01141]

Source

Source(1):

• Scientific Literature