daphnegiravone A

ID: ALA4565640

Chembl Id: CHEMBL4565640

PubChem CID: 133561540

Max Phase: Preclinical

Molecular Formula: C26H26O7

Molecular Weight: 450.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2cc(O)c3c(c2)C=CC(C)(C)O3)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O

Standard InChI:  InChI=1S/C26H26O7/c1-13(2)6-7-16-17(27)12-18(28)20-21(30)25(31-5)23(32-24(16)20)15-10-14-8-9-26(3,4)33-22(14)19(29)11-15/h6,8-12,27-29H,7H2,1-5H3

Standard InChI Key:  CEMJLLSOHNUNKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4565640

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.49

Molecular Weight (Monoisotopic): 450.1679

AlogP: 5.28

#Rotatable Bonds: 4

Polar Surface Area: 109.36

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.21

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 2.55

References

1. Sun Q, Wang D, Li FF, Yao GD, Li X, Li LZ, Huang XX, Song SJ..  (2016)  Cytotoxic prenylated flavones from the stem and root bark of Daphne giraldii.,  26  (16): [PMID:27400887] [10.1016/j.bmcl.2016.07.002]

Source

Source(1):

• Scientific Literature