1-O-acetylrocaglaol

ID: ALA476922

PubChem CID: 11363545

Max Phase: Preclinical

Molecular Formula: C28H28O7

Molecular Weight: 476.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-O-Acetylrocaglaol | 1-O-acetylrocaglaol|CHEMBL476922

Canonical SMILES:  COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](OC(C)=O)C[C@H]3c2ccccc2)cc1

Standard InChI:  InChI=1S/C28H28O7/c1-17(29)34-25-16-22(18-8-6-5-7-9-18)28(19-10-12-20(31-2)13-11-19)27(25,30)26-23(33-4)14-21(32-3)15-24(26)35-28/h5-15,22,25,30H,16H2,1-4H3/t22-,25+,27+,28-/m0/s1

Standard InChI Key:  CGFKKPRGWNMNFP-CEYYOHNYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA476922

   1-O-acetylrocaglaol

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

Calculated Properties

Molecular Weight: 476.53

Molecular Weight (Monoisotopic): 476.1835

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 83.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.63

CX Basic pKa: ┄

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: 1.57

References

1. Rivero-Cruz JF, Chai HB, Kardono LB, Setyowati FM, Afriatini JJ, Riswan S, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD..  (2004)  Cytotoxic constituents of the twigs and leaves of Aglaia rubiginosa.,  67  (3): [PMID:15043407] [10.1021/np0304417]

Source

Source(1):

• Scientific Literature