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COCONUT Compound
(3~{R},4~{a}~{R},6~{a}~{S},7~{S},10~{a}~{S},10~{b}~{S})-3,4~{a},7,10~{a}-tetramethyl-3-vinyl-2,5,6,6~{a},8,9,10,10~{b}-octahydro-1~{H}-benzo[f]chromene-7-carboxylic acid
CNP0242122.2 · C20H32O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3~{R},4~{a}~{R},6~{a}~{S},7~{S},10~{a}~{S},10~{b}~{S})-3,4~{a},7,10~{a}-tetramethyl-3-vinyl-2,5,6,6~{a},8,9,10,10~{b}-octahydro-1~{H}-benzo[f]chromene-7-carboxylic acid |
|---|---|
| COCONUT ID | CNP0242122.2 |
| InChIKey | POQLUTMXUBSNEN-ULFLFZEMSA-N |
| InChI | InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)/t14-,15-,17-,18-,19-,20+/m0/s1 |
| SMILES | C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCC[C@](C)(C(=O)O)[C@H]3CC[C@@]2(C)O1 |
Properties
| Molecular Formula | C20H32O3 |
|---|---|
| Molecular Weight | 320.47 |
| Exact Mass | 320.23514 |
| Log P (ALogP) | 4.81 |
| TPSA | 46.53 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.74 |
| NP-likeness | 3.05 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Triterpenoids |
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.