Quadranoside I

ID: ALA5280514

Max Phase: Preclinical

Molecular Formula: C36H58O9

Molecular Weight: 634.85

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C36H58O9/c1-18(2)19-10-13-36(31(43)45-30-28(41)27(40)26(39)22(17-37)44-30)15-14-34(6)20(25(19)36)8-9-24-33(5)16-21(38)29(42)32(3,4)23(33)11-12-35(24,34)7/h19-30,37-42H,1,8-17H2,2-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-,28+,29-,30-,33-,34+,35+,36-/m0/s1

Standard InChI Key:  LUAXWZJDIUNFBT-JWMTXAQTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280514

   ---

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: 634.85

Molecular Weight (Monoisotopic): 634.4081

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 156.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.18

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: 2.96

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