Propapyriogenin A2

ID: ALA5287338

Max Phase: Preclinical

Molecular Formula: C30H44O5

Molecular Weight: 484.68

Names and Identifiers

Canonical SMILES:  CC1(C)C[C@H]2C3=C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1=O

Standard InChI:  InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20?,23+,27-,28+,29+,30+/m0/s1

Standard InChI Key:  LJMPUEBWSQXCRU-CSCXFWNQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287338

   ---

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: 484.68

Molecular Weight (Monoisotopic): 484.3189

AlogP: 5.59

#Rotatable Bonds: 1

Polar Surface Area: 91.67

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.48

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 2.52

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: 3.31

References

1. Xu GB, Xiao YH, Zhang QY, Zhou M, Liao SG..  (2018)  Hepatoprotective natural triterpenoids.,  145  [PMID:29353722] [10.1016/j.ejmech.2018.01.011]

Source

Source(1):

• Scientific Literature