(3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,4-b][1,4]dioxin-5-one

ID: ALA5204214

Chembl Id: CHEMBL5204214

PubChem CID: 168294020

Max Phase: Preclinical

Molecular Formula: C11H12O5

Molecular Weight: 224.21

Names and Identifiers

Canonical SMILES:  C/C=C/c1cc2c(c(=O)o1)O[C@H](O)C(C)O2

Standard InChI:  InChI=1S/C11H12O5/c1-3-4-7-5-8-9(11(13)15-7)16-10(12)6(2)14-8/h3-6,10,12H,1-2H3/b4-3+/t6?,10-/m0/s1

Standard InChI Key:  TVZYGIGCJWSLBP-LZGFZPCDSA-N

Alternative Forms

1. Parent:

   

   ALA5204214

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 224.21

Molecular Weight (Monoisotopic): 224.0685

AlogP: 1.15

#Rotatable Bonds: 1

Polar Surface Area: 68.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.34

CX Basic pKa:

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: 1.99

References

1. El-Elimat T, Raja HA, Figueroa M, Al Sharie AH, Bunch RL, Oberlies NH..  (2021)  Freshwater Fungi as a Source of Chemical Diversity: A Review.,  84  (3.0): [PMID:33662206] [10.1021/acs.jnatprod.0c01340]

Source

Source(1):

• Scientific Literature