ID: ALA2252910

Max Phase: Preclinical

Molecular Formula: C25H36O4

Molecular Weight: 400.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@@H](C(=O)C[C@@]4(C)O)/C(C=O)=C\C[C@H]32)O1

Standard InChI:  InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22-,23+,24+,25-/m0/s1

Standard InChI Key:  MWYYLZRWWNBROW-RXAKKKFQSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 400.56

Molecular Weight (Monoisotopic): 400.2614

AlogP: 4.41

#Rotatable Bonds: 2

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.34

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: 3.17

References

1. Evidente A, Andolfi A, Cimmino A, Vurro M, Fracchiolla M, Charudattan R..  (2006)  Herbicidal potential of ophiobolins produced by Drechslera gigantea.,  54  (5): [PMID:16506833] [10.1021/jf052843l]

Source

Source(1):

• Scientific Literature