ID: ALA2252624

Max Phase: Preclinical

Molecular Formula: C20H28O4

Molecular Weight: 332.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@@]12C

Standard InChI:  InChI=1S/C20H28O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-20(22)9-7-8-14(4)19(17,20)5/h6,11,14,17,22H,7-10H2,1-5H3/b12-6-/t14-,17+,19-,20-/m0/s1

Standard InChI Key:  WPNXICJHRZQRMC-HUVTZIOQSA-N

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

Properties

Molecular Weight: 332.44

Molecular Weight (Monoisotopic): 332.1988

AlogP: 4.25

#Rotatable Bonds: 2

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.94

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: 3.14

References

1. Cantrell CL, Duke SO, Fronczek FR, Osbrink WL, Mamonov LK, Vassilyev JI, Wedge DE, Dayan FE..  (2007)  Phytotoxic Eremophilanes from Ligularia macrophylla.,  55  (26): [PMID:18044832] [10.1021/jf072548w]

Source

Source(1):

• Scientific Literature