5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

ID: ALA4849237

PubChem CID: 164613300

Max Phase: Preclinical

Molecular Formula: C28H32O15

Molecular Weight: 608.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H32O15/c1-9-18(31)21(34)23(36)27(39-9)41-12-7-14(30)17-16(8-12)42-25(11-4-5-15(38-3)13(29)6-11)26(20(17)33)43-28-24(37)22(35)19(32)10(2)40-28/h4-10,18-19,21-24,27-32,34-37H,1-3H3

Standard InChI Key:  DSFBSTHEESFNPP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4849237

   ---

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: 608.55

Molecular Weight (Monoisotopic): 608.1741

AlogP: -0.71

#Rotatable Bonds: 6

Polar Surface Area: 238.20

Molecular Species: NEUTRAL

HBA: 15

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.10

CX Basic pKa: ┄

CX LogP: -0.17

CX LogD: -0.65

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: 1.56

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