(14~{S})-7-isopropyl-2,11,11-trimethyl-10-oxatricyclo[7.5.1.0^{5,15}]pentadeca-1(15),2,4,6,8-pentaene-8,14-diol
CNP0325065.1 · C20H26O3 · View on COCONUT ↗
Identifiers
| IUPAC Name | (14~{S})-7-isopropyl-2,11,11-trimethyl-10-oxatricyclo[7.5.1.0^{5,15}]pentadeca-1(15),2,4,6,8-pentaene-8,14-diol |
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| COCONUT ID | CNP0325065.1 |
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| InChIKey | DYYRDAOHGZJZRW-HNNXBMFYSA-N |
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| InChI | InChI=1S/C20H26O3/c1-11(2)14-10-13-7-6-12(3)16-15(21)8-9-20(4,5)23-19(17(13)16)18(14)22/h6-7,10-11,15,21-22H,8-9H2,1-5H3/t15-/m0/s1 |
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| SMILES | CC1=CC=C2C=C(C(C)C)C(O)=C3OC(C)(C)CC[C@H](O)C1=C32 |
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Properties
| Molecular Formula | C20H26O3 |
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| Molecular Weight | 314.43 |
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| Exact Mass | 314.18819 |
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| Log P (ALogP) | 4.96 |
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| TPSA | 49.69 |
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| H-Bond Donors / Acceptors | 2 / 3 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.78 |
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| NP-likeness | 1.57 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Diterpenoids |
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| NP Class | Secoabietane diterpenoids |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Naphthalenes |
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| Chemical Subclass | Naphthols and derivatives |
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Reported in GR-MAPs Plants
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.
