Rhinacanthin Q
PubChem CID: 10005113
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| Compound Synonyms | Rhinacanthin Q, CHEMBL184182, [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate, 1,4-Dimethoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl ester |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLRHCWSHDGZDQF-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -6.183 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.521 |
| Compound Name | Rhinacanthin Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.057241514285716 |
| Inchi | InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3 |
| Smiles | CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients