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COCONUT Compound

Flabellinol

CNP0184448.1 · C28H42O3 · View on COCONUT ↗

2D Structure

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Identifiers

NameFlabellinol
IUPAC Name(2~{S},4~{a}~{S},4~{b}~{S},6~{a}~{S},11~{a}~{S},11~{b}~{S},13~{a}~{R})-10-methoxy-1,1,4~{a},6~{a},9,11~{b}-hexamethyl-3,4,4~{b},5,6,11,11~{a},12,13,13~{a}-decahydro-2~{H}-indeno[2,1-a]phenanthrene-2,7-diol
COCONUT IDCNP0184448.1
InChIKeyPCJLFCANHKSKCL-XVDIEDCOSA-N
InChIInChI=1S/C28H42O3/c1-16-14-18(29)23-17(24(16)31-7)15-21-27(5)11-8-19-25(2,3)22(30)10-13-26(19,4)20(27)9-12-28(21,23)6/h14,19-22,29-30H,8-13,15H2,1-7H3/t19-,20+,21-,22-,26+,27-,28-/m0/s1
SMILESCOC1=C(C)C=C(O)C2=C1C[C@H]1[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C

Properties

Molecular FormulaC28H42O3
Molecular Weight426.64
Exact Mass426.31340
Log P (ALogP)6.15
TPSA49.69
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.57
NP-likeness2.25

Classification

NP PathwayPolyketides
NP SuperclassMeroterpenoids
NP ClassTetraketide meroterpenoids
Chemical SuperclassBenzenoids
Chemical ClassFluorenes
Chemical SubclassFluorenes

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo var. cannabifolia” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (4)

  1. 10.1021/NP050051F
  2. 10.1021/NP050051F.S001
  3. 10.1021/np050051f
  4. 10.1039/b603047p

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.