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COCONUT Compound

(+)-delta-cadinol

CNP0262195.6 · C15H26O · View on COCONUT ↗

2D Structure

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Identifiers

Name(+)-delta-cadinol
IUPAC Name(1~{S},4~{R},4~{a}~{S},8~{a}~{R})-4-isopropyl-1,6-dimethyl-3,4,4~{a},7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-ol
COCONUT IDCNP0262195.6
InChIKeyLHYHMMRYTDARSZ-TUVASFSCSA-N
InChIInChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1
SMILESCC1=C[C@@H]2[C@@H](C(C)C)CC[C@](C)(O)[C@@H]2CC1

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.78
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness3.14

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassCadinane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (5)

  1. 10.1007/BF00566868
  2. 10.1016/0031-9422(88)80286-3
  3. 10.1016/0147-5975(84)90012-4
  4. 10.1016/S0040-4020(01)92031-9
  5. 10.1016/S0953-7562(09)81381-6

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.