Dihydrocedrelone

ID: ALA2269928

Chembl Id: CHEMBL2269928

PubChem CID: 76323255

Max Phase: Preclinical

Molecular Formula: C26H32O5

Molecular Weight: 424.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321

Standard InChI:  InChI=1S/C26H32O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h8,11,13,15-16,18,28H,6-7,9-10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1

Standard InChI Key:  JGJQSOSULPIILA-BWLMZZBKSA-N

Alternative Forms

1. Parent:

   

   ALA2269928

   DIHYDROCEDRELONE

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: 424.54

Molecular Weight (Monoisotopic): 424.2250

AlogP: 5.12

#Rotatable Bonds: 1

Polar Surface Area: 80.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.52

CX Basic pKa: ┄

CX LogP: 4.45

CX LogD: 4.42

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: 3.16

References

1. Govindachari T, Suresh G, Gopalakrishnan G, Masilamani S, Banumathi B.  (2000)  Antifungal activity of some tetranortriterpenoids,  71  (4): [10.1016/S0367-326X(99)00155-0]

2. 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