ID: ALA1173076

Max Phase: Preclinical

Molecular Formula: C21H24O4

Molecular Weight: 340.42

Molecule Type: Small molecule

Representations

Synonyms (1): Racemosol
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc2c(c1O)CCc1cc(O)c(C)c3c1C2CC(C)(C)O3

Standard InChI:  InChI=1S/C21H24O4/c1-11-16(22)9-12-5-6-14-13(7-8-17(24-4)19(14)23)15-10-21(2,3)25-20(11)18(12)15/h7-9,15,22-23H,5-6,10H2,1-4H3

Standard InChI Key:  PXUNBQVWLWLIHU-UHFFFAOYSA-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: 340.42

Molecular Weight (Monoisotopic): 340.1675

AlogP: 4.21

#Rotatable Bonds: 1

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.88

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: 1.75

References

1. Pacher T, Seger C, Engelmeier D, Vajrodaya S, Hofer O, Greger H..  (2002)  Antifungal stilbenoids from Stemona collinsae.,  65  (6): [PMID:12088422] [10.1021/np0105073]

2. Kaur K, Jain M, Kaur T, Jain R..  (2009)  Antimalarials from nature.,  17  (9): [PMID:19299148] [10.1016/j.bmc.2009.02.050]

Source

Source(1):

• Scientific Literature