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COCONUT Compound
DTXSID601105059
CNP0286056.3 · C20H32O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | DTXSID601105059 |
|---|---|
| IUPAC Name | (2~{S},4~{a}~{S},4~{b}~{R},7~{R},10~{a}~{S})-1,1,4~{a},7-tetramethyl-7-vinyl-2,3,4,5,6,9,10,10~{a}-octahydrophenanthrene-2,4~{b}-diol |
| COCONUT ID | CNP0286056.3 |
| InChIKey | RGLTYROISYBKIW-CZKCSJLSSA-N |
| InChI | InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m0/s1 |
| SMILES | C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]2(O)CC1 |
Properties
| Molecular Formula | C20H32O2 |
|---|---|
| Molecular Weight | 304.47 |
| Exact Mass | 304.24023 |
| Log P (ALogP) | 4.23 |
| TPSA | 40.46 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.71 |
| NP-likeness | 3.47 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Pimarane and Isopimarane diterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Alcohols and polyols |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” 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.