ID: ALA2252625

Max Phase: Preclinical

Molecular Formula: C15H18O4

Molecular Weight: 262.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C2[C@H](C[C@H]3CCC[C@@H]4C(=O)O[C@@H]2[C@@]34C)OC1=O

Standard InChI:  InChI=1S/C15H18O4/c1-7-11-10(18-13(7)16)6-8-4-3-5-9-14(17)19-12(11)15(8,9)2/h8-10,12H,3-6H2,1-2H3/t8-,9-,10+,12+,15+/m1/s1

Standard InChI Key:  XTSBENNQJJYWQF-HGBDMZGYSA-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: 262.30

Molecular Weight (Monoisotopic): 262.1205

AlogP: 1.98

#Rotatable Bonds: 0

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: 2.96

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