ID: ALA4459476

Max Phase: Preclinical

Molecular Formula: C27H30O8

Molecular Weight: 482.53

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C3=C(C)CCCC3=O)OC=C2C1=O

Standard InChI:  InChI=1S/C27H30O8/c1-7-14(2)24(34-17(5)28)16(4)26(32)35-27(6)22(30)12-18-11-21(33-13-19(18)25(27)31)23-15(3)9-8-10-20(23)29/h7,11-13,16,24H,8-10H2,1-6H3/b14-7+/t16-,24-,27-/m0/s1

Standard InChI Key:  XYLYGSLMKLFYOS-DOZLGCNXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 482.53

Molecular Weight (Monoisotopic): 482.1941

AlogP: 3.77

#Rotatable Bonds: 6

Polar Surface Area: 113.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 1.89

References

1. Cao F, Meng ZH, Mu X, Yue YF, Zhu HJ..  (2019)  Absolute Configuration of Bioactive Azaphilones from the Marine-Derived Fungus Pleosporales sp. CF09-1.,  82  (2): [PMID:30724084] [10.1021/acs.jnatprod.8b01030]

Source

Source(1):

• Scientific Literature