ID: ALA477832

Max Phase: Preclinical

Molecular Formula: C15H26O

Molecular Weight: 222.37

Molecule Type: Small molecule

Representations

Synonyms (1): (+)-Anymol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)CC1

Standard InChI:  InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1

Standard InChI Key:  RGZSQWQPBWRIAQ-HUUCEWRRSA-N

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

Properties

Molecular Weight: 222.37

Molecular Weight (Monoisotopic): 222.1984

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: 2.81

References

1. Moura-Letts G, Villegas LF, Marçalo A, Vaisberg AJ, Hammond GB..  (2006)  In vivo wound-healing activity of oleanolic acid derived from the acid hydrolysis of Anredera diffusa.,  69  (6): [PMID:16792424] [10.1021/np0601152]

2. Corpas-López V, Morillas-Márquez F, Navarro-Moll MC, Merino-Espinosa G, Díaz-Sáez V, Martín-Sánchez J..  (2015)  (-)-α-Bisabolol, a Promising Oral Compound for the Treatment of Visceral Leishmaniasis.,  78  (6): [PMID:26076227] [10.1021/np5008697]

3. Yuan Y, Jin W, Nazir Y, Fercher C, Blaskovich MAT, Cooper MA, Barnard RT, Ziora ZM..  (2020)  Tyrosinase inhibitors as potential antibacterial agents.,  187  [PMID:31810785] [10.1016/j.ejmech.2019.111892]

Source

Source(1):

• Scientific Literature