ID: ALA3609762

Max Phase: Preclinical

Molecular Formula: C21H24O7

Molecular Weight: 388.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c([C@@H](O)CC(C)(C)O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2

Standard InChI:  InChI=1S/C21H24O7/c1-11-7-12-10-27-20(24)17-16(28-18(12)14(22)8-11)6-5-13(19(17)26-4)15(23)9-21(2,3)25/h5-8,15,22-23,25H,9-10H2,1-4H3/t15-/m0/s1

Standard InChI Key:  VEFXEQGGTGFPCA-HNNXBMFYSA-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: 388.42

Molecular Weight (Monoisotopic): 388.1522

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa:

CX LogP: 2.44

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: 1.18

References

1. Zhao DL, Shao CL, Zhang Q, Wang KL, Guan FF, Shi T, Wang CY..  (2015)  Azaphilone and Diphenyl Ether Derivatives from a Gorgonian-Derived Strain of the Fungus Penicillium pinophilum.,  78  (9): [PMID:26291474] [10.1021/acs.jnatprod.5b00575]

Source

Source(1):

• Scientific Literature