(R)-Hexa-2,4-dienoic acid (10R,10aR)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester

ID: ALA4859712

PubChem CID: 164617568

Max Phase: Preclinical

Molecular Formula: C28H28O9

Molecular Weight: 508.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C=C/C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

Standard InChI:  InChI=1S/C28H28O9/c1-5-6-7-8-23(29)37-26-17-12-20-19(35-14-36-20)11-16(17)24(25-18(26)13-34-28(25)30)15-9-21(31-2)27(33-4)22(10-15)32-3/h5-12,18,24-26H,13-14H2,1-4H3/b6-5+,8-7+/t18-,24+,25-,26-/m0/s1

Standard InChI Key:  GOQUTAOXOMXEAM-NGYDNVICSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859712

   ---

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: 508.52

Molecular Weight (Monoisotopic): 508.1733

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 1.61

References

1. Zhao Y, Li D, Wei M, Du R, Yan Z..  (2021)  The ester derivatives obtained by C-ring modification of podophyllotoxin induce apoptosis and inhibited proliferation in PC-3M cells via down-regulation of PI3K/Akt signaling pathway.,  46  [PMID:34098082] [10.1016/j.bmcl.2021.128174]

Source

Source(1):

• Scientific Literature