ID: ALA5272740

Max Phase: Preclinical

Molecular Formula: C17H16O5

Molecular Weight: 300.31

Representations

Canonical SMILES:  CC(=O)c1c(O)cc2c3c(cccc13)C=C([C@@H](O)[C@H](C)O)O2

Standard InChI:  InChI=1S/C17H16O5/c1-8(18)15-11-5-3-4-10-6-14(17(21)9(2)19)22-13(16(10)11)7-12(15)20/h3-7,9,17,19-21H,1-2H3/t9-,17-/m0/s1

Standard InChI Key:  ZTJGKGFTDVTROI-XYZCENFISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 300.31

Molecular Weight (Monoisotopic): 300.0998

AlogP: 2.22

#Rotatable Bonds: 3

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 1.66

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: 1.03

References

1. Sun L, Zhu H, Zhang L, Zhu Y, Ratnasekera D, Zhang C, Zhang Q..  (2023)  Aromatic Polyketides from the Mangrove-Derived Streptomyces sp. SCSIO 40069.,  86  (4): [PMID:36921263] [10.1021/acs.jnatprod.2c01169]

Source

Source(1):

• Scientific Literature