Neokurarinol
PubChem CID: 102090469
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| Compound Synonyms | Neokurarinol, 52483-00-8, 7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one, DA-66025 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C27H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDADHLPROOOPIC-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -0.325 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.988 |
| Compound Name | Neokurarinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.303760870588237 |
| Inchi | InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3 |
| Smiles | CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients