Tetrahydrovalencene

ID: ALA2271439

PubChem CID: 21591458

Max Phase: Preclinical

Molecular Formula: C15H28

Molecular Weight: 208.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1CC[C@H]2CCC[C@@H](C)[C@]2(C)C1

Standard InChI:  InChI=1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14-,15+/m1/s1

Standard InChI Key:  AJWBFJHTFGRNDG-TUVASFSCSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   21.9692  -13.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9692  -14.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6745  -14.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6745  -13.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3798  -13.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3763  -14.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0784  -14.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7884  -14.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7919  -13.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0853  -13.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6754  -15.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3684  -15.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4938  -15.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4892  -15.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2038  -14.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  1  6
  6 12  1  6
  8 13  1  1
 13 14  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271439

   TETRAHYDROVALENCENE

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

Calculated Properties

Molecular Weight: 208.39

Molecular Weight (Monoisotopic): 208.2191

AlogP: 4.89

#Rotatable Bonds: 1

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: 1.72

References

1. Zhu BC, Henderson G, Sauer AM, Crowe W, Laine RA..  (2010)  Structural requirements for repellency: norsesquiterpenes and sesquiterpenoid derivatives of nootkatone against the Formosan subterranean termite (Isoptera: Rhinotermitidae).,  66  (8): [PMID:20602525] [10.1002/ps.1956]

Source

Source(1):

• Scientific Literature