ID: ALA3609765

Max Phase: Preclinical

Molecular Formula: C12H14O4

Molecular Weight: 222.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)OC2=O

Standard InChI:  InChI=1S/C12H14O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4-5,7,13-14H,1-3H3/t5-,7-/m1/s1

Standard InChI Key:  PPEPKULENIXILK-IYSWYEEDSA-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: 222.24

Molecular Weight (Monoisotopic): 222.0892

AlogP: 2.07

#Rotatable Bonds: 0

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: 2.21

References

1. Meng LH, Liu Y, Li XM, Xu GM, Ji NY, Wang BG..  (2015)  Citrifelins A and B, Citrinin Adducts with a Tetracyclic Framework from Cocultures of Marine-Derived Isolates of Penicillium citrinum and Beauveria felina.,  78  (9): [PMID:26295595] [10.1021/acs.jnatprod.5b00450]

Source

Source(1):

• Scientific Literature