ID: ALA4762892

Max Phase: Preclinical

Molecular Formula: C15H28O2

Molecular Weight: 240.39

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O

Standard InChI:  InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1

Standard InChI Key:  DUMZYTYPNQNWMU-NEBZKDRISA-N

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

Properties

Molecular Weight: 240.39

Molecular Weight (Monoisotopic): 240.2089

AlogP: 3.11

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: 2.50

References

1. Ding L,Hertweck C.  (2020)  Oxygenated Geosmins and Plant-like Eudesmanes from a Bacterial Mangrove Endophyte.,  83  (7.0): [PMID:32558565] [10.1021/acs.jnatprod.0c00304]

Source

Source(1):

• Scientific Literature