ID: ALA2253313

Max Phase: Preclinical

Molecular Formula: C31H22O10

Molecular Weight: 554.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)cc2c1C(=O)CC(c1ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c1)O2

Standard InChI:  InChI=1S/C31H22O10/c1-39-25-9-17(33)10-26-29(25)21(36)11-24(41-26)15-4-7-19(34)18(8-15)28-20(35)13-27-30(31(28)38)22(37)12-23(40-27)14-2-5-16(32)6-3-14/h2-10,12-13,24,32-35,38H,11H2,1H3

Standard InChI Key:  PENVZGWIOSIDJF-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: 554.51

Molecular Weight (Monoisotopic): 554.1213

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 166.89

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.22

CX Basic pKa:

CX LogP: 4.71

CX LogD: 3.23

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: 1.64

References

1. Aguilar MI, Romero MG, Chávez MI, King-Díaz B, Lotina-Hennsen B..  (2008)  Biflavonoids isolated from Selaginella lepidophylla inhibit photosynthesis in spinach chloroplasts.,  56  (16): [PMID:18646760] [10.1021/jf8010432]

Source

Source(1):

• Scientific Literature