Cynaviminoside A

ID: ALA5289042

Max Phase: Preclinical

Molecular Formula: C37H56O12

Molecular Weight: 692.84

Names and Identifiers

Canonical SMILES:  CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CCC(=O)[C@@H]4C[C@@H](OC(C)=O)[C@@]4(C)C(=O)CC[C@H]4C(C)=O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O

Standard InChI:  InChI=1S/C37H56O12/c1-19(38)25-10-12-30(41)37(25,6)31(47-22(4)39)16-26-27(40)11-9-23-15-24(13-14-36(23,26)5)48-32-18-29(44-8)35(21(3)46-32)49-33-17-28(43-7)34(42)20(2)45-33/h9,20-21,24-26,28-29,31-35,42H,10-18H2,1-8H3/t20-,21-,24+,25+,26+,28+,29+,31-,32+,33+,34-,35-,36+,37-/m1/s1

Standard InChI Key:  SBRZJMUOLKQBOJ-AHKNEYSASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289042

   ---

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: 692.84

Molecular Weight (Monoisotopic): 692.3772

AlogP: 4.02

#Rotatable Bonds: 11

Polar Surface Area: 153.12

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.21

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.25

Np Likeness Score: 2.25

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