ID: ALA4173012

Max Phase: Preclinical

Molecular Formula: C25H26O8

Molecular Weight: 454.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@H](O)C(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C25H26O8/c1-24(2)19(27)12-16-11-14(5-10-18(16)32-24)13-25(23(29)31-4)20(21(30-3)22(28)33-25)15-6-8-17(26)9-7-15/h5-11,19,26-27H,12-13H2,1-4H3/t19-,25-/m0/s1

Standard InChI Key:  KIXPVRZDVZKIHJ-DFBJGRDBSA-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: 454.48

Molecular Weight (Monoisotopic): 454.1628

AlogP: 2.54

#Rotatable Bonds: 5

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.02

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.66

Np Likeness Score: 1.85

References

1. Pang X, Zhao JY, Fang XM, Zhang T, Zhang DW, Liu HY, Su J, Cen S, Yu LY..  (2017)  Metabolites from the Plant Endophytic Fungus Aspergillus sp. CPCC 400735 and Their Anti-HIV Activities.,  80  (10): [PMID:29016131] [10.1021/acs.jnatprod.6b00878]

Source

Source(1):

• Scientific Literature