ID: ALA444299

Max Phase: Preclinical

Molecular Formula: C15H14O

Molecular Weight: 210.28

Molecule Type: Small molecule

Representations

Synonyms (2): Flavan | Flavane
Synonyms from Alternative Forms(2):

Canonical SMILES:  c1ccc(C2CCc3ccccc3O2)cc1

Standard InChI:  InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2

Standard InChI Key:  QOLIPNRNLBQTAU-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: 210.28

Molecular Weight (Monoisotopic): 210.1045

AlogP: 3.75

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: 0.67

References

1. Gleye C, Lewin G, Laurens A, Jullian JC, Loiseau P, Bories C, Hocquemiller R..  (2003)  Acaricidal activity of tonka bean extracts. Synthesis and structure-activity relationships of bioactive derivatives.,  66  (5): [PMID:12762809] [10.1021/np020563j]

2. Denyer CV, Jackson P, Loakes DM, Ellis MR, Young DA..  (1994)  Isolation of antirhinoviral sesquiterpenes from ginger (Zingiber officinale).,  57  (5): [PMID:8064299] [10.1021/np50107a017]

Source

Source(1):

• Scientific Literature