Orotinin
PubChem CID: 21721831
Connections displayed (default: 10).
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| Compound Synonyms | Orotinin, LMPK12140119 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2,6-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHHZACYYTYNGSW-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.838 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.032 |
| Compound Name | Orotinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.849009012903226 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)8-9-15-23-14(10-11-25(3,4)31-23)22(29)21-18(28)12-19(30-24(15)21)20-16(26)6-5-7-17(20)27/h5-8,10-11,19,26-27,29H,9,12H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients