Anagalligenone-3-O-alpha-L-arabinopyranoside

ID: ALA2420025

PubChem CID: 72375825

Max Phase: Preclinical

Molecular Formula: C35H56O8

Molecular Weight: 604.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1

Standard InChI:  InChI=1S/C35H56O8/c1-29(2)13-14-34-19-42-35(23(34)15-29)12-8-22-30(3)10-9-25(43-28-27(40)26(39)20(37)17-41-28)31(4,18-36)21(30)7-11-32(22,5)33(35,6)16-24(34)38/h20-23,25-28,36-37,39-40H,7-19H2,1-6H3/t20-,21+,22+,23+,25-,26-,27+,28-,30-,31-,32+,33-,34+,35-/m0/s1

Standard InChI Key:  RPCCLOCZZKOVRB-PZMHSVQKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2420025

   ANAGALLIGENONE-3-O-ALPHA-L-ARABINOPYRANOSIDE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 604.83

Molecular Weight (Monoisotopic): 604.3975

AlogP: 4.00

#Rotatable Bonds: 3

Polar Surface Area: 125.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.36

Np Likeness Score: 3.03

References

1. He Z, Liang F, Lu J, Pan Y..  (2013)  Cytotoxic triterpenoids from Lysimachia parvifolia.,  67  [PMID:23911853] [10.1016/j.ejmech.2013.06.043]

Source

Source(1):

• Scientific Literature