ID: ALA458374

Max Phase: Preclinical

Molecular Formula: C15H24

Molecular Weight: 204.36

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C[C@@H]1CC[C@@H]2C(C)(C)C[C@]3(C)CC=C[C@]123

Standard InChI:  InChI=1S/C15H24/c1-11-6-7-12-13(2,3)10-14(4)8-5-9-15(11,12)14/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12-,14+,15+/m1/s1

Standard InChI Key:  VHIAMHVUKUKCHP-UXOAXIEHSA-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: 204.36

Molecular Weight (Monoisotopic): 204.1878

AlogP: 4.42

#Rotatable Bonds: 0

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.51

Np Likeness Score: 3.40

References

1. Villarroel L, Torres R, Urzúa A, Reina M, Cabrera R, González-Coloma A..  (2001)  Heliotropium huascoense resin exudate: chemical constituents and defensive properties.,  64  (9): [PMID:11575941] [10.1021/np000608l]

2. González-Coloma A, Gutiérrez C, Miguel del Corral JM, Gordaliza M, de la Puente ML, San Feliciano A..  (2000)  Structure- and species-dependent insecticidal effects of neo-clerodane diterpenes.,  48  (8): [PMID:10956169] [10.1021/jf990843d]

Source

Source(1):

• Scientific Literature