3-oxosalannin

ID: ALA2288875

PubChem CID: 76334734

Max Phase: Preclinical

Molecular Formula: C32H40O8

Molecular Weight: 552.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1CC(=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32

Standard InChI:  InChI=1S/C32H40O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-21,23,26-28H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,23+,26-,27+,28-,30-,31+,32-/m1/s1

Standard InChI Key:  VPBNAHBOBCHWHZ-BAPAGKJCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2288875

   3-OXOSALANNIN

Molecule Features

Natural Product: No

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: 552.66

Molecular Weight (Monoisotopic): 552.2723

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 101.27

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: 3.20

References

1. Suresh G, Gopalakrishnan G, Wesley SD, Pradeep Singh ND, Malathi R, Rajan SS..  (2002)  Insect antifeedant activity of tetranortriterpenoids from the Rutales. A perusal of structural relations.,  50  (16): [PMID:12137465] [10.1021/jf025534t]

Source

Source(1):

• Scientific Literature