14alpha-epoxysclareol

ID: ALA4639713

Chembl Id: CHEMBL4639713

PubChem CID: 11873210

Max Phase: Preclinical

Molecular Formula: C20H36O3

Molecular Weight: 324.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@]2(C)[C@@H](CC[C@](C)(O)[C@H]3CO3)[C@](C)(O)CC[C@@H]12

Standard InChI:  InChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,21)15(18)8-12-20(5,22)16-13-23-16/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16+,18-,19+,20-/m0/s1

Standard InChI Key:  SSSOHKBYCPCHHD-ANOHPKFUSA-N

Alternative Forms

1. Parent:

   

   ALA4639713

   (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 324.50

Molecular Weight (Monoisotopic): 324.2664

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 52.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.98

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 2.82

References

1. Bisio A, Schito AM, Pedrelli F, Danton O, Reinhardt JK, Poli G, Tuccinardi T, Bürgi T, De Riccardis F, Giacomini M, Calzia D, Panfoli I, Schito GC, Hamburger M, De Tommasi N..  (2020)  Antibacterial and ATP Synthesis Modulating Compounds from Salvia tingitana.,  83  (4): [PMID:32182064] [10.1021/acs.jnatprod.9b01024]

Source

Source(1):

• Scientific Literature