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COCONUT Compound
65024-84-2
CNP0124831.2 · C25H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 65024-84-2 |
|---|---|
| IUPAC Name | (8~{R},8~{a}~{S},10~{a}~{R})-2,3-dihydroxy-4-isopropyl-7,10~{a}-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-8,8~{a}-dihydro-5~{H}-anthracene-1-carbaldehyde |
| COCONUT ID | CNP0124831.2 |
| InChIKey | FMJIKKXSIVRJGO-YSANICFGSA-N |
| InChI | InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/t15-,20+,25+/m0/s1 |
| SMILES | CC(C)=CC[C@H]1C(C)=CC[C@@]2(C)C(=O)C3=C(C(=O)[C@@H]12)C(C=O)=C(O)C(O)=C3C(C)C |
Properties
| Molecular Formula | C25H30O5 |
|---|---|
| Molecular Weight | 410.51 |
| Exact Mass | 410.20932 |
| Log P (ALogP) | 5.36 |
| TPSA | 91.67 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.40 |
| NP-likeness | 2.11 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Secoabietane diterpenoids |
| Chemical Superclass | Benzenoids |
| Chemical Class | Anthracenes |
| Chemical Subclass | Anthracenecarboxylic acids and derivatives |
Reported in GR-MAPs Plants
| Gossypium hirsutum | as “Gossypium hirsutum” in COCONUT |
|---|
References (2)
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.