Cytosporin D

ID: ALA4442474

Chembl Id: CHEMBL4442474

PubChem CID: 24882685

Max Phase: Preclinical

Molecular Formula: C19H30O5

Molecular Weight: 338.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]23O[C@H]3[C@@H]1O

Standard InChI:  InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19+/m0/s1

Standard InChI Key:  BAJVQMTZYHWAMD-UDIPEWIUSA-N

Alternative Forms

1. Parent:

   

   ALA4442474

   Cytosporin D

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

Calculated Properties

Molecular Weight: 338.44

Molecular Weight (Monoisotopic): 338.2093

AlogP: 1.85

#Rotatable Bonds: 6

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa:

CX LogP: 1.20

CX LogD: 1.20

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: 2.79

References

1. Zhang YX, Yu HB, Xu WH, Hu B, Guild A, Zhang JP, Lu XL, Liu XY, Jiao BH..  (2019)  Eutypellacytosporins A-D, Meroterpenoids from the Arctic Fungus Eutypella sp. D-1.,  82  (11): [PMID:31702148] [10.1021/acs.jnatprod.9b00700]

2. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature