Cynavimigenin B

ID: ALA5267819

Max Phase: Preclinical

Molecular Formula: C28H34O6

Molecular Weight: 466.57

Names and Identifiers

Canonical SMILES:  C[C@@]1([C@@H](C[C@H]2C(=O)CC=C3C[C@@H](O)CC[C@@]32C)OC(=O)c2ccccc2)C(=O)[C@@]2(C)CC[C@@H]1O2

Standard InChI:  InChI=1S/C28H34O6/c1-26-13-11-19(29)15-18(26)9-10-21(30)20(26)16-23(33-24(31)17-7-5-4-6-8-17)28(3)22-12-14-27(2,34-22)25(28)32/h4-9,19-20,22-23,29H,10-16H2,1-3H3/t19-,20-,22-,23+,26-,27+,28+/m0/s1

Standard InChI Key:  OHVDWKLUBVXBFO-ZORZAGCHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5267819

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.57

Molecular Weight (Monoisotopic): 466.2355

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: 1.67

References

1. Xue Y, Savchenko AI, Agnew-Francis KA, Miles JA, Holt T, Lu H, Chow S, Forster PI, Boyle GM, Ross BP, Fischer K, Kutateladze AG, Williams CM..  (2023)  seco-Pregnane Glycosides from Australian Caustic Vine (Cynanchum viminale subsp. australe).,  86  (3): [PMID:36795946] [10.1021/acs.jnatprod.2c01037]

Source

Source(1):

• Scientific Literature