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COCONUT Compound

Clerosterol

CNP0122615.3 · C29H48O · View on COCONUT ↗

2D Structure

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Identifiers

NameClerosterol
IUPAC Name(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0122615.3
CAS2364-23-0
InChIKeyGHGKPLPBPGYSOO-FBZNIEFRSA-N
InChIInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILESC=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Properties

Molecular FormulaC29H48O
Molecular Weight412.70
Exact Mass412.37052
Log P (ALogP)7.94
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds6
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.44
NP-likeness2.84

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassCholestane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassStigmastanes and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (50)

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Showing 40 of 50. See all references on COCONUT.

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.