3,5-Dihydroxy-2-((5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-7-yl)oxy)-6-methyltetrahydro-2H-pyran-4-yl Acetate

ID: ALA4877669

PubChem CID: 164627070

Max Phase: Preclinical

Molecular Formula: C30H34O16

Molecular Weight: 650.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2oc3cc(OC4OC(C)C(O)C(OC(C)=O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1O

Standard InChI:  InChI=1S/C30H34O16/c1-10-20(34)23(37)24(38)29(41-10)46-28-22(36)19-16(33)8-14(44-30-25(39)27(43-12(3)31)21(35)11(2)42-30)9-18(19)45-26(28)13-5-6-17(40-4)15(32)7-13/h5-11,20-21,23-25,27,29-30,32-35,37-39H,1-4H3

Standard InChI Key:  BNLZWYMWZYSJFQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877669

   ---

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: 650.59

Molecular Weight (Monoisotopic): 650.1847

AlogP: -0.14

#Rotatable Bonds: 7

Polar Surface Area: 244.27

Molecular Species: NEUTRAL

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.10

CX Basic pKa: ┄

CX LogP: 0.27

CX LogD: -0.21

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: 1.84

References

1. Norman EO, Tuohey H, Pizzi D, Saidah M, Bell R, Brkljača R, White JM, Gasser RB, Taki AC, Urban S..  (2021)  Phytochemical Profiling and Biological Activity of the Australian Carnivorous Plant, Drosera magna.,  84  (4.0): [PMID:33631073] [10.1021/acs.jnatprod.0c00869]

Source

Source(1):

• Scientific Literature