(6-((2-((2,5-Dimethoxy-1-oxo-7-phenyl-1H-phenalen-6-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl(E)-3-(3,4-dihydroxyphenyl)acrylate

ID: ALA4875960

PubChem CID: 164625958

Max Phase: Preclinical

Molecular Formula: C42H42O17

Molecular Weight: 818.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c3c(-c4ccccc4)ccc(c23)C1=O

Standard InChI:  InChI=1S/C42H42O17/c1-53-26-15-21-16-27(54-2)39(32-22(20-6-4-3-5-7-20)10-11-23(31(21)32)33(26)47)58-42-40(37(51)34(48)28(17-43)56-42)59-41-38(52)36(50)35(49)29(57-41)18-55-30(46)13-9-19-8-12-24(44)25(45)14-19/h3-16,28-29,34-38,40-45,48-52H,17-18H2,1-2H3/b13-9+/t28-,29-,34-,35-,36+,37+,38-,40-,41+,42+/m1/s1

Standard InChI Key:  ALYDHTIVQBMLHH-WNAAXBNISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875960

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 818.78

Molecular Weight (Monoisotopic): 818.2422

AlogP: 1.38

#Rotatable Bonds: 12

Polar Surface Area: 260.59

Molecular Species: NEUTRAL

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.06

Np Likeness Score: 1.61

References

1. Norman EO, Hombsch S, Lever J, Brkljača R, White J, Gasser RB, Taki AC, Urban S..  (2021)  Phytochemical Profiling and Biological Testing of the Constituents of the Australian Plant Haemodorum brevisepalum.,  84  (11.0): [PMID:34780692] [10.1021/acs.jnatprod.1c00509]

Source

Source(1):

• Scientific Literature