Propindilactone D

ID: ALA5288461

Max Phase: Preclinical

Molecular Formula: C29H34O11

Molecular Weight: 558.58

Names and Identifiers

Canonical SMILES:  C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@](C)(O)[C@H]2[C@H]15)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@@H]1O[C@@]14C3=O

Standard InChI:  InChI=1S/C29H34O11/c1-11-17-18(35-20(11)31)16-19-24(4,21(32)25(16,5)34)6-7-26-10-27-12(23(2,3)36-13(27)9-15(30)38-27)8-14-28(26,37-14)22(33)29(19,39-17)40-26/h11-14,16-19,34H,6-10H2,1-5H3/t11-,12-,13+,14-,16+,17+,18+,19-,24-,25-,26-,27+,28+,29-/m0/s1

Standard InChI Key:  OMRPCTHHANRHII-LAVQQSBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288461

   ---

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: 558.58

Molecular Weight (Monoisotopic): 558.2101

AlogP: 0.76

#Rotatable Bonds: ┄

Polar Surface Area: 147.19

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.93

CX Basic pKa: ┄

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: 3.51

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