ID: ALA3609764

Max Phase: Preclinical

Molecular Formula: C21H24O5

Molecular Weight: 356.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@H]2C[C@H]3O[C@H](C)[C@@H](C)c4c(C)c(O)cc(c43)O2)ccc1O

Standard InChI:  InChI=1S/C21H24O5/c1-10-12(3)25-19-9-16(13-5-6-14(22)17(7-13)24-4)26-18-8-15(23)11(2)20(10)21(18)19/h5-8,10,12,16,19,22-23H,9H2,1-4H3/t10-,12-,16-,19-/m1/s1

Standard InChI Key:  VLLDKCORIPYEDM-ILKIAPMBSA-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: 356.42

Molecular Weight (Monoisotopic): 356.1624

AlogP: 4.50

#Rotatable Bonds: 2

Polar Surface Area: 68.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.52

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: 1.94

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