Quadrangularic acid M

ID: ALA5272789

Max Phase: Preclinical

Molecular Formula: C30H48O5

Molecular Weight: 488.71

Names and Identifiers

Canonical SMILES:  C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C

Standard InChI:  InChI=1S/C30H48O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

Standard InChI Key:  ANUPVXRMSNOEBS-XJLZVQPFSA-N

Molfile:  

 
     RDKit          2D

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  2  1  1  6
  3  2  1  0
  3  4  1  1
  5  4  1  1
  3  5  1  0
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  7  6  1  0
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 32 33  1  0
 32 34  2  0
 31 35  1  0
 36 31  1  0
 36 37  1  1
 38 36  1  0
 38  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5272789

   ---

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: 488.71

Molecular Weight (Monoisotopic): 488.3502

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.46

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 1.42

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 3.41

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