Sabandinol
PubChem CID: 179597
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| Compound Synonyms | NSC649414, 52146-70-0, Sabandinol, CHEMBL611815, DTXSID30966504, 9-(2,3-dihydroxy-3-methyl-butoxy)-[1,3]dioxolo[4,5-g]chromen-6-one, NSC-649414, NCI60_017218, 5-(2',3'-dihydroxy-3'-methylbutyloxy)-6,7-methylenedioxycoumarin, 9-(2,3-Dihydroxy-3-methylbutoxy)-6H-[1,3]dioxolo[4,5-g]chromen-6-one, 6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one, 9-(2,3-dihydroxy-3-methylbutoxy)-, 9-(2,3-Dihydroxy-3-methylbutoxy)-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-6-one, 9-(2,3-Dihydroxy-3-methylbutoxy)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-one |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 9-(2,3-dihydroxy-3-methylbutoxy)-[1,3]dioxolo[4,5-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDPGEFVUMRTSBB-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.511 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.091 |
| Compound Name | Sabandinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3953368363636367 |
| Inchi | InChI=1S/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3 |
| Smiles | CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1OCO3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocaulon Sp (Plant) Rel Props:Source_db:cmaup_ingredients