Pandensenol C; 1-(2'-hydroxy-2'-methylethyl)cyclohex-1-enyl methyl ester

ID: ALA5268712

Chembl Id: CHEMBL5268712

Max Phase: Preclinical

Molecular Formula: C17H22O3

Molecular Weight: 274.36

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@@H]1CCCC=C1COC(=O)c1ccccc1

Standard InChI:  InChI=1S/C17H22O3/c1-17(2,19)15-11-7-6-10-14(15)12-20-16(18)13-8-4-3-5-9-13/h3-5,8-10,15,19H,6-7,11-12H2,1-2H3/t15-/m1/s1

Standard InChI Key:  XNUSKLRINMWJSU-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA5268712

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 274.36

Molecular Weight (Monoisotopic): 274.1569

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: 0.76

References

1. Maeda G, Gilissen PJ, Rudenko A, van der Wal J, Bourgard C, Gupta AK, Sunnerhagen P, Munissi JJE, Nyandoro SS, Erdélyi M..  (2021)  Oxygenated Cyclohexene Derivatives from the Stem and Root Barks of Uvaria pandensis.,  84  (12.0): [PMID:34802242] [10.1021/acs.jnatprod.1c00811]

Source

Source(1):

• Scientific Literature