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COCONUT Compound
(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-17-[(~{Z},1~{S},2~{S})-2-hydroxy-4-isopropyl-1-methyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
CNP0155949.1 · C32H54O2 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-17-[(~{Z},1~{S},2~{S})-2-hydroxy-4-isopropyl-1-methyl-hex-4-enyl]-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 ID | CNP0155949.1 |
| InChIKey | IOVOUVAKWVQQLB-BHRYIUFESA-N |
| InChI | InChI=1S/C32H54O2/c1-10-22(20(2)3)19-26(33)21(4)23-13-17-32(9)25-11-12-27-29(5,6)28(34)15-16-30(27,7)24(25)14-18-31(23,32)8/h10,20-21,23,26-28,33-34H,11-19H2,1-9H3/b22-10-/t21-,23+,26-,27-,28-,30+,31+,32-/m0/s1 |
| SMILES | C/C=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 Formula | C32H54O2 |
|---|---|
| Molecular Weight | 470.78 |
| Exact Mass | 470.41238 |
| Log P (ALogP) | 8.09 |
| TPSA | 40.46 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.40 |
| NP-likeness | 3.37 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Stigmastanes and derivatives |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” in COCONUT |
References (1)
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.