ID: ALA2392399

Max Phase: Preclinical

Molecular Formula: C19H30O8

Molecular Weight: 386.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C

Standard InChI:  InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18+,19-/m0/s1

Standard InChI Key:  RZPOXAOUEYNXNO-VLSJDARNSA-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: 386.44

Molecular Weight (Monoisotopic): 386.1941

AlogP: -0.34

#Rotatable Bonds: 5

Polar Surface Area: 128.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: -0.43

CX LogD: -0.43

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: 2.84

References

1. Ahn JH, Kim ES, Lee C, Kim S, Cho SH, Hwang BY, Lee MK..  (2013)  Chemical constituents from Nelumbo nucifera leaves and their anti-obesity effects.,  23  (12): [PMID:23642481] [10.1016/j.bmcl.2013.04.013]

Source

Source(1):

• Scientific Literature