Eutypellacytosporin D

ID: ALA4554757

PubChem CID: 145721297

Max Phase: Preclinical

Molecular Formula: C40H58O11

Molecular Weight: 714.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1[C@@H](OC(=O)C(C)(C)[C@H](C)O)C[C@H]2C[C@@H]1[C@]21C[C@]2(C[C@H](C)C(=O)O2)O[C@H]1OCC1=C(/C=C/CCCCC)[C@@H](O)[C@@H]2O[C@@]23C[C@H](O)C(C)(C)O[C@@H]13

Standard InChI:  InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3/b14-13+/t21-,23-,24+,27-,28-,29-,30+,31-,32-,35+,38-,39-,40+/m0/s1

Standard InChI Key:  BAZNGCGCXFHYTO-OZHMFDBGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554757

   ---

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: 714.89

Molecular Weight (Monoisotopic): 714.3979

AlogP: 4.80

#Rotatable Bonds: 11

Polar Surface Area: 153.51

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.30

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: ┄

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: 2.45

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]

Source

Source(1):

• Scientific Literature