ID: ALA2288873

Max Phase: Preclinical

Molecular Formula: C34H44O11

Molecular Weight: 628.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CC(=O)OC6O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32

Standard InChI:  InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,27-29,31,39H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,27-,28+,29-,31?,32-,33+,34-/m1/s1

Standard InChI Key:  DBVPIKMXISBZQF-CNHSRMBCSA-N

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

Properties

Molecular Weight: 628.72

Molecular Weight (Monoisotopic): 628.2884

AlogP: 3.33

#Rotatable Bonds: 6

Polar Surface Area: 143.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.76

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.01

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: 3.48

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