ID: ALA2270299

Max Phase: Preclinical

Molecular Formula: C15H18O5

Molecular Weight: 278.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@@H](O)C(=C)[C@]21O

Standard InChI:  InChI=1S/C15H18O5/c1-7-4-5-10-8(2)13(17)20-12(10)15(19)9(3)11(16)6-14(7,15)18/h10-12,16,18-19H,1-6H2/t10-,11+,12-,14+,15-/m0/s1

Standard InChI Key:  IICSMQDQXPQQJS-OEMOEHNSSA-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: 278.30

Molecular Weight (Monoisotopic): 278.1154

AlogP: 0.22

#Rotatable Bonds: 0

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.05

CX Basic pKa:

CX LogP: 0.00

CX LogD: 0.00

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.34

Np Likeness Score: 2.93

References

1. Macías FA, Galindo JC, Castellano D, Velasco RF..  (2000)  Sesquiterpene lactones with potential use as natural herbicide models. 2. guaianolides.,  48  (11): [PMID:11087474] [10.1021/jf0005364]

2. Galindo JC, de Luque AP, Jorrín J, Macías FA..  (2002)  SAR studies of sesquiterpene lactones as Orobanche cumana seed germination stimulants.,  50  (7): [PMID:11902932] [10.1021/jf0110809]

Source

Source(1):

• Scientific Literature