ID: ALA3609763

Max Phase: Preclinical

Molecular Formula: C20H22O4

Molecular Weight: 326.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(O)cc2c3c1[C@H](C)[C@@H](C)O[C@@H]3C[C@H](c1ccc(O)cc1)O2

Standard InChI:  InChI=1S/C20H22O4/c1-10-12(3)23-18-9-16(13-4-6-14(21)7-5-13)24-17-8-15(22)11(2)19(10)20(17)18/h4-8,10,12,16,18,21-22H,9H2,1-3H3/t10-,12-,16-,18-/m1/s1

Standard InChI Key:  BXIIDDHHSRQLLO-PQNMDKLMSA-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: 326.39

Molecular Weight (Monoisotopic): 326.1518

AlogP: 4.49

#Rotatable Bonds: 1

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.29

CX Basic pKa:

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 2.03

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