1,11b-Dihydro-11b-hydroxymaackiain
PubChem CID: 44437742
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| Compound Synonyms | 1,11b-Dihydro-11b-hydroxymaackiain, 210537-05-6, 3H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,12a,12b-hexahydro-12b-hydroxy-, (6aR,12aR,12bS)-, CHEMBL240715, HY-N0975, AKOS032962544, FS-8598, (1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFWVGNKYQITBOH-AMKSKSKJSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.774 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.529 |
| Compound Name | 1,11b-Dihydro-11b-hydroxymaackiain |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.193166581818182 |
| Inchi | InChI=1S/C16H14O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h3-5,10,15,18H,1-2,6-7H2/t10-,15+,16+/m0/s1 |
| Smiles | C1C[C@@]2([C@H]3[C@@H](COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients