Preussilide E

ID: ALA4129629

Chembl Id: CHEMBL4129629

PubChem CID: 132489956

Max Phase: Preclinical

Molecular Formula: C26H36O4

Molecular Weight: 412.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/C(C)=C/C(C)=C/[C@H]1C(C[C@H](C)O)=C(C)C=C2C[C@@H](C)C(=O)[C@@H](C)[C@@H]21

Standard InChI:  InChI=1S/C26H36O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18-20,23,25,27H,13-14H2,1-7H3/b9-8+,15-10+,16-11+/t18-,19+,20+,23+,25+/m1/s1

Standard InChI Key:  CJDQRZHRJWJAGG-OXEMTIHYSA-N

Alternative Forms

1. Parent:

   

   ALA4129629

   ---

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 412.57

Molecular Weight (Monoisotopic): 412.2614

AlogP: 5.11

#Rotatable Bonds: 6

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 1.71

References

1. Noumeur SR, Helaly SE, Jansen R, Gereke M, Stradal TEB, Harzallah D, Stadler M..  (2017)  Preussilides A-F, Bicyclic Polyketides from the Endophytic Fungus Preussia similis with Antiproliferative Activity.,  80  (5): [PMID:28398049] [10.1021/acs.jnatprod.7b00064]

Source

Source(1):

• Scientific Literature