Botryorhodine C
PubChem CID: 46916752
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| Compound Synonyms | Botryorhodine C, 3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one, 3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo(b)(1,4)benzodioxepin-6-one, SCHEMBL13177691, CHEBI:224046 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYTMELDNMYVTKB-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.016 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.736 |
| Compound Name | Botryorhodine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.00490275652174 |
| Inchi | InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients