daphnegiravone C

ID: ALA4551374

Chembl Id: CHEMBL4551374

PubChem CID: 155554871

Max Phase: Preclinical

Molecular Formula: C25H28O5

Molecular Weight: 408.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c2c(c1O)OC(C)(C)CC2

Standard InChI:  InChI=1S/C25H28O5/c1-14(2)5-6-15-11-19(17-9-10-25(3,4)30-24(17)23(15)28)22-13-20(27)18-8-7-16(26)12-21(18)29-22/h5,7-8,11-12,22,26,28H,6,9-10,13H2,1-4H3/t22-/m0/s1

Standard InChI Key:  UWAWVAHPYGNHGG-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4551374

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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: 408.49

Molecular Weight (Monoisotopic): 408.1937

AlogP: 5.42

#Rotatable Bonds: 3

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.79

CX Basic pKa: ┄

CX LogP: 5.24

CX LogD: 5.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: 2.25

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