Quadranoside II

ID: ALA5286887

Max Phase: Preclinical

Molecular Formula: C36H58O10

Molecular Weight: 650.85

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)(CO)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C36H58O10/c1-18(2)19-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(19)36)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h19-30,37-43H,1,7-17H2,2-6H3/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,30-,32-,33+,34+,35+,36-/m0/s1

Standard InChI Key:  OMKNNTYEAFNBIC-VHIOSUCLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286887

   ---

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: 650.85

Molecular Weight (Monoisotopic): 650.4030

AlogP: 2.29

#Rotatable Bonds: 5

Polar Surface Area: 177.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.18

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.17

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