8,14-epoxyrabdoumbrosanin

ID: ALA5284209

Max Phase: Preclinical

Molecular Formula: C20H28O4

Molecular Weight: 332.44

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O

Standard InChI:  InChI=1S/C20H28O4/c1-11-12-6-7-14(21)19(4)9-5-8-18(2,3)13(19)10-15(22)20(16(11)23)17(12)24-20/h12-13,15,17,22H,1,5-10H2,2-4H3/t12-,13+,15+,17+,19+,20-/m0/s1

Standard InChI Key:  FMJYLEICZDKMFF-JVCFTZKISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284209

   ---

Molecule Features

Natural Product: Yes

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: 332.44

Molecular Weight (Monoisotopic): 332.1988

AlogP: 2.83

#Rotatable Bonds: ┄

Polar Surface Area: 66.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: 3.45

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature