ID: ALA1915218

Max Phase: Preclinical

Molecular Formula: C11H8O5

Molecular Weight: 220.18

Molecule Type: Small molecule

Representations

Synonyms (1): 8-Hydroxydroserone
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=C(O)C(=O)c2c(O)ccc(O)c2C1=O

Standard InChI:  InChI=1S/C11H8O5/c1-4-9(14)7-5(12)2-3-6(13)8(7)11(16)10(4)15/h2-3,12-13,15H,1H3

Standard InChI Key:  YWAFPBDUACLSIJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 220.18

Molecular Weight (Monoisotopic): 220.0372

AlogP: 1.31

#Rotatable Bonds: 0

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.81

CX Basic pKa:

CX LogP: 2.06

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: 1.45

References

1. Bringmann G, Zhang G, Hager A, Moos M, Irmer A, Bargou R, Chatterjee M..  (2011)  Anti-tumoral activities of dioncoquinones B and C and related naphthoquinones gained from total synthesis or isolation from plants.,  46  (12): [PMID:22019229] [10.1016/j.ejmech.2011.09.012]

2. 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