2'3'-dehydro salannol

ID: ALA2288874

PubChem CID: 12874816

Max Phase: Preclinical

Molecular Formula: C32H44O8

Molecular Weight: 556.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)CC(C)C)[C@@]1(C)[C@@H]23

Standard InChI:  InChI=1S/C32H44O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-9,14,16,19-23,27-29,33H,10-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1

Standard InChI Key:  FLTWOOAJLVECQQ-QJBQBLRASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2288874

   2'3'-DEHYDRO SALANNOL

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: 556.70

Molecular Weight (Monoisotopic): 556.3036

AlogP: 4.80

#Rotatable Bonds: 6

Polar Surface Area: 104.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: 3.12

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