ID: ALA505813

Max Phase: Preclinical

Molecular Formula: C15H26O

Molecular Weight: 222.37

Molecule Type: Small molecule

Representations

Synonyms (1): Hinesol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=CCC[C@H](C)[C@@]12CC[C@@H](C(C)(C)O)C2

Standard InChI:  InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1

Standard InChI Key:  ICWHTQRTTHCUHW-GZBFAFLISA-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: 3.92

#Rotatable Bonds: 1

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: 3.47

CX LogD: 3.47

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 2.82

References

1. Kiso Y, Tohkin M, Hikino H..  (1983)  Antihepatotoxic principles of Atractylodes rhizomes.,  46  (5): [PMID:6418860] [10.1021/np50029a010]

2. Chu SS, Jiang GH, Liu ZL..  (2011)  Insecticidal compounds from the essential oil of Chinese medicinal herb Atractylodes chinensis.,  67  (10): [PMID:21520395] [10.1002/ps.2180]

Source

Source(1):

• Scientific Literature