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COCONUT Compound

(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{S},2~{S})-2-hydroxy-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

CNP0211248.1 · C31H52O2 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{S},2~{S})-2-hydroxy-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0211248.1
InChIKeyMUAAHBHDDFOPCS-ZULJEEASSA-N
InChIInChI=1S/C31H52O2/c1-19(2)20(3)18-25(32)21(4)22-12-16-31(9)24-10-11-26-28(5,6)27(33)14-15-29(26,7)23(24)13-17-30(22,31)8/h19,21-22,25-27,32-33H,3,10-18H2,1-2,4-9H3/t21-,22+,25-,26-,27-,29+,30+,31-/m0/s1
SMILESC=C(C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C

Properties

Molecular FormulaC31H52O2
Molecular Weight456.76
Exact Mass456.39673
Log P (ALogP)7.70
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.42
NP-likeness3.35

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassLanostane, Tirucallane and Euphane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassHydroxysteroids

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (2)

  1. 10.1016/S0031-9422(97)00007-1
  2. 10.1248/CPB.42.694

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.