ID: ALA7348

Max Phase: Preclinical

Molecular Formula: C16H12O6

Molecular Weight: 300.27

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COc1cc(O)ccc1-c1coc2cc(O)cc(O)c2c1=O

Standard InChI:  InChI=1S/C16H12O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-7,17-19H,1H3

Standard InChI Key:  JNJLRXUXPJHPCK-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: 300.27

Molecular Weight (Monoisotopic): 300.0634

AlogP: 2.59

#Rotatable Bonds: 2

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.54

CX Basic pKa:

CX LogP: 2.92

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 1.48

References

1. Ko HH, Weng JR, Tsao LT, Yen MH, Wang JP, Lin CN..  (2004)  Anti-inflammatory flavonoids and pterocarpanoid from Crotalaria pallida and C. assamica.,  14  (4): [PMID:15013012] [10.1016/j.bmcl.2003.11.074]

2. Umehara K, Nemoto K, Matsushita A, Terada E, Monthakantirat O, De-Eknamkul W, Miyase T, Warashina T, Degawa M, Noguchi H..  (2009)  Flavonoids from the heartwood of the Thai medicinal plant Dalbergia parviflora and their effects on estrogenic-responsive human breast cancer cells.,  72  (12): [PMID:19928832] [10.1021/np900676y]

Source

Source(1):

• Scientific Literature