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COCONUT Compound
(1~{S},3~{S},4~{R},5~{S})-1-[(1~{S})-2-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxy-phenoxy]ethyl]-3-(4-hydroxy-3-methoxy-phenyl)-4-(hydroxymethyl)-7-methoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one
CNP0252711.1 · C30H36O10 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{S},3~{S},4~{R},5~{S})-1-[(1~{S})-2-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxy-phenoxy]ethyl]-3-(4-hydroxy-3-methoxy-phenyl)-4-(hydroxymethyl)-7-methoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one |
|---|---|
| COCONUT ID | CNP0252711.1 |
| InChIKey | SZQZJNSCXOAEEV-QGFFCPEYSA-N |
| InChI | InChI=1S/C30H36O10/c1-36-24-14-19(7-8-21(24)34)28-20(16-32)30(11-10-22(35)26(15-30)38-3)29(40-28)27(17-33)39-23-9-6-18(5-4-12-31)13-25(23)37-2/h6-11,13-15,20,27-29,31-34H,4-5,12,16-17H2,1-3H3/t20-,27+,28-,29-,30-/m1/s1 |
| SMILES | COC1=C[C@]2(C=CC1=O)[C@H](CO)[C@@H](C1=CC=C(O)C(OC)=C1)O[C@@H]2[C@H](CO)OC1=CC=C(CCCO)C=C1OC |
Properties
| Molecular Formula | C30H36O10 |
|---|---|
| Molecular Weight | 556.61 |
| Exact Mass | 556.23085 |
| Log P (ALogP) | 2.48 |
| TPSA | 144.14 |
| H-Bond Donors / Acceptors | 4 / 10 |
| Rotatable Bonds | 12 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.31 |
| NP-likeness | 1.23 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Lignans |
| NP Class | Neolignans |
| Chemical Superclass | Benzenoids |
| Chemical Class | Phenols |
| Chemical Subclass | Methoxyphenols |
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.