isopolygodial

ID: ALA218100

Chembl Id: CHEMBL218100

PubChem CID: 667499

Max Phase: Preclinical

Molecular Formula: C15H22O2

Molecular Weight: 234.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Epipolygodial | Isopolygodial | CHEMBL218100|AZJUJOFIHHNCSV-VNHYZAJKSA-N|(1S,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

Canonical SMILES:  CC1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@@H]12

Standard InChI:  InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1

Standard InChI Key:  AZJUJOFIHHNCSV-VNHYZAJKSA-N

Alternative Forms

1. Parent:

   

   ALA218100

   EPIPOLYGODIAL

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: 234.34

Molecular Weight (Monoisotopic): 234.1620

AlogP: 3.16

#Rotatable Bonds: 2

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: 3.27

References

1. Harinantenaina L, Asakawa Y, De Clercq E..  (2007)  Cinnamacrins A-C, cinnafragrin D, and cytostatic metabolites with alpha-glucosidase inhibitory activity from Cinnamosma macrocarpa.,  70  (2): [PMID:17286431] [10.1021/np060435l]

2. Taniguchi M, Kubo I..  (1993)  Ethnobotanical drug discovery based on medicine men's trials in the African savanna: screening of east African plants for antimicrobial activity II.,  56  (9): [PMID:8254349] [10.1021/np50099a012]

Source

Source(1):

• Scientific Literature