ID: ALA88244

Max Phase: Preclinical

Molecular Formula: C15H26O

Molecular Weight: 222.37

Molecule Type: Small molecule

Representations

Synonyms (1): Beta-Eudesmol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12

Standard InChI:  InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1

Standard InChI Key:  BOPIMTNSYWYZOC-VNHYZAJKSA-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: 3.53

CX LogD: 3.53

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 2.80

References

1. Matsuda H, Shimoda H, Uemura T, Yoshikawa M..  (1999)  Preventive effect of sesquiterpenes from bay leaf on blood ethanol elevation in ethanol-loaded rat: structure requirement and suppression of gastric emptying.,  9  (18): [PMID:10509909] [10.1016/s0960-894x(99)00442-4]

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

3. Konoshima T, Kozuka M, Tokuda H, Nishino H, Iwashima A, Haruna M, Ito K, Tanabe M..  (1991)  Studies on inhibitors of skin tumor promotion, IX. Neolignans from Magnolia officinalis.,  54  (3): [PMID:1659613] [10.1021/np50075a010]

4. Rivero-Cruz B, Rivero-Cruz I, Rodríguez JM, Cerda-García-Rojas CM, Mata R..  (2006)  Qualitative and quantitative analysis of the active components of the essential oil from Brickellia veronicaefolia by nuclear magnetic resonance spectroscopy.,  69  (8): [PMID:16933870] [10.1021/np060180b]

5. Tabanca N, Demirci B, Crockett SL, Başer KH, Wedge DE..  (2007)  Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils.,  55  (21): [PMID:17894463] [10.1021/jf071379c]

6. 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]

7. Ramos Alvarenga RF, Wan B, Inui T, Franzblau SG, Pauli GF, Jaki BU..  (2014)  Airborne antituberculosis activity of Eucalyptus citriodora essential oil.,  77  (3): [PMID:24641242] [10.1021/np400872m]

8. Nuutinen T..  (2018)  Medicinal properties of terpenes found in Cannabis sativa and Humulus lupulus.,  157  [PMID:30096653] [10.1016/j.ejmech.2018.07.076]

Source

Source(1):

• Scientific Literature