Fusarielin J

ID: ALA4483403

PubChem CID: 155540694

Max Phase: Preclinical

Molecular Formula: C34H48O6

Molecular Weight: 552.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)C(C)O)[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C

Standard InChI:  InChI=1S/C34H48O6/c1-8-20(2)30-25(16-12-13-21(3)31(37)22(4)23(5)35)26-18-28(39-29(36)17-24-14-10-9-11-15-24)33(6,38)19-27(26)32-34(30,7)40-32/h8-16,22-23,25-28,30-32,35,37-38H,17-19H2,1-7H3/b16-12+,20-8+,21-13+/t22-,23?,25-,26-,27+,28+,30-,31+,32-,33+,34+/m0/s1

Standard InChI Key:  WTCNYVAMZUKSRL-WKRDSGKYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483403

   ---

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: 552.75

Molecular Weight (Monoisotopic): 552.3451

AlogP: 5.17

#Rotatable Bonds: 9

Polar Surface Area: 99.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.81

CX Basic pKa: ┄

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 2.27

References

1. Li SJ, Zhang X, Wang XH, Zhao CQ..  (2018)  Novel natural compounds from endophytic fungi with anticancer activity.,  156  [PMID:30015071] [10.1016/j.ejmech.2018.07.015]

Source

Source(1):

• Scientific Literature