ID: ALA4174033

Max Phase: Preclinical

Molecular Formula: C18H16O5

Molecular Weight: 312.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=C(c2ccc(O)cc2)[C@@H](Cc2ccc(O)cc2)OC1=O

Standard InChI:  InChI=1S/C18H16O5/c1-22-17-16(12-4-8-14(20)9-5-12)15(23-18(17)21)10-11-2-6-13(19)7-3-11/h2-9,15,19-20H,10H2,1H3/t15-/m1/s1

Standard InChI Key:  IIPBTYQTRDFMFM-OAHLLOKOSA-N

Molecule Features

Natural Product: No

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: 312.32

Molecular Weight (Monoisotopic): 312.0998

AlogP: 2.62

#Rotatable Bonds: 4

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.93

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: 1.19

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]

2. Wang C,Wu X,Bai H,Zaman KAU,Hou S,Saito J,Wongwiwatthananukit S,Kim KS,Cao S.  (2020)  Antibacterial and NF-κB Inhibitory Lumazine Peptides, Aspochalasin, γ-Butyrolactone Derivatives, and Cyclic Peptides from a Hawaiian Aspergillus flavipes.,  83  (7.0): [PMID:32568536] [10.1021/acs.jnatprod.0c00344]

Source

Source(1):

• Scientific Literature