3-(benzyloxy)-8,8-dimethyl-5-(3-methylbut-2-enyloxy)-2-phenylpyrano[3,2-g]chromen-4(8H)-one

ID: ALA4476194

Chembl Id: CHEMBL4476194

PubChem CID: 155538242

Max Phase: Preclinical

Molecular Formula: C32H30O5

Molecular Weight: 494.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCOc1c2c(cc3oc(-c4ccccc4)c(OCc4ccccc4)c(=O)c13)OC(C)(C)C=C2

Standard InChI:  InChI=1S/C32H30O5/c1-21(2)16-18-34-30-24-15-17-32(3,4)37-25(24)19-26-27(30)28(33)31(35-20-22-11-7-5-8-12-22)29(36-26)23-13-9-6-10-14-23/h5-17,19H,18,20H2,1-4H3

Standard InChI Key:  ZVAGUBZGRZYLTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476194

   ---

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: 494.59

Molecular Weight (Monoisotopic): 494.2093

AlogP: 7.57

#Rotatable Bonds: 7

Polar Surface Area: 57.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.66

CX LogD: 6.66

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 1.48

References

1. Kim ES, Jang H, Chang SY, Baek SH, Bae ON, Kim H..  (2018)  Total Synthesis and Biological Evaluation of Sericetin for Protection against Cisplatin-Induced Acute Kidney Injury.,  81  (12): [PMID:30540183] [10.1021/acs.jnatprod.8b00434]

Source

Source(1):

• Scientific Literature