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1,10-Dihydronootkatone ID: ALA2271443
PubChem CID: 11572085
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=C(C)[C@@H]1CCC2CC(=O)C[C@@H](C)[C@]2(C)C1
Standard InChI: InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13?,15+/m1/s1
Standard InChI Key: NMALGKNZYKRHCE-BDMBVICOSA-N
Molfile:
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
21.8908 -1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8908 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5961 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5961 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3014 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3024 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0067 -3.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7145 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7135 -1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0047 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2982 -3.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5958 -3.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4222 -3.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4221 -3.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1299 -2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1820 -1.4296 0.0000 O 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 0
5 6 1 0
5 10 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
6 11 1 6
3 12 1 6
8 13 1 1
13 14 2 0
13 15 1 0
1 16 2 0
M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 220.36Molecular Weight (Monoisotopic): 220.1827AlogP: 3.98#Rotatable Bonds: 1Polar Surface Area: 17.07Molecular Species: NEUTRALHBA: 1HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.75CX LogD: 3.75Aromatic Rings: ┄Heavy Atoms: 16QED Weighted: 0.61Np Likeness Score: 2.30
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 ]