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COCONUT Compound
(3~{R})-3,8,9-trihydroxy-7-[(1~{R},3~{R})-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one
CNP0260424.1 · C31H30O7 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3~{R})-3,8,9-trihydroxy-7-[(1~{R},3~{R})-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one |
|---|---|
| COCONUT ID | CNP0260424.1 |
| InChIKey | FVXVVKKHHUEJKR-ZHANGXNJSA-N |
| InChI | InChI=1S/C31H30O7/c1-14-10-20-23(15(2)38-14)29(34)27-18(6-5-7-22(27)37-4)26(20)19-9-8-16-11-17-12-31(3,36)13-21(32)24(17)30(35)25(16)28(19)33/h5-9,11,14-15,33-36H,10,12-13H2,1-4H3/t14-,15-,31-/m1/s1 |
| SMILES | COC1=CC=CC2=C(C3=CC=C4C=C5C[C@@](C)(O)CC(=O)C5=C(O)C4=C3O)C3=C(C(O)=C12)[C@@H](C)O[C@H](C)C3 |
Properties
| Molecular Formula | C31H30O7 |
|---|---|
| Molecular Weight | 514.57 |
| Exact Mass | 514.19915 |
| Log P (ALogP) | 5.69 |
| TPSA | 116.45 |
| H-Bond Donors / Acceptors | 4 / 7 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.27 |
| NP-likeness | 1.90 |
Classification
| NP Pathway | Polyketides |
|---|---|
| NP Superclass | Naphthalenes |
| NP Class | Bisnaphthalenes |
| Chemical Superclass | Lignans, neolignans and related compounds |
| Chemical Class | Arylnaphthalene lignans |
| Chemical Subclass | Arylnaphthalene lignans |
Reported in GR-MAPs Plants
| Cassia angustifolia | as “Senna alexandrina” 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.