Anagalligenone-3-O-[beta-D-xylopyranosyl(1->2)-beta-D-glucopyranosyl(1->4)-alpha-L-Arabinopyranoside]

ID: ALA2420027

PubChem CID: 72375912

Max Phase: Preclinical

Molecular Formula: C46H74O17

Molecular Weight: 899.08

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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[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/C46H74O17/c1-40(2)13-14-45-21-59-46(27(45)15-40)12-8-26-41(3)10-9-29(42(4,20-48)25(41)7-11-43(26,5)44(46,6)16-28(45)50)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h22-27,29-39,47-49,51-56H,7-21H2,1-6H3/t22-,23-,24+,25-,26-,27-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1

Standard InChI Key:  IYIIGIDPFTYYCU-ISLMCVPPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2420027

   ANAGALLIGENONE-3-O-[BETA-D-XYLOPYRANOSYL(1->2)-BETA-D-GLUCOPYRANOSYL(1->4)-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: 899.08

Molecular Weight (Monoisotopic): 898.4926

AlogP: 0.28

#Rotatable Bonds: 8

Polar Surface Area: 263.75

Molecular Species: NEUTRAL

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.89

CX Basic pKa: ┄

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: ┄

Heavy Atoms: 63

QED Weighted: 0.15

Np Likeness Score: 2.58

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