1,11b-Dihydro-11b-hydroxymedicarpin
PubChem CID: 44437741
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| Compound Synonyms | 1,11b-Dihydro-11b-hydroxymedicarpin, 210537-04-5, 3H-Benzofuro[3,2-c][1]benzopyran-3-one, 1,2,6,6a,11a,11b-hexahydro-11b-hydroxy-9-methoxy-, (6aR,11aR,11bS)-, (6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one, CHEMBL391520, HY-N0976, AKOS040760859, FS-8597, DA-69369, (1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-6,11(16),12,14-tetraen-5-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIJBDLYFYFZZDS-APHBMKBZSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.802 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.644 |
| Compound Name | 1,11b-Dihydro-11b-hydroxymedicarpin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1508823714285716 |
| Inchi | InChI=1S/C16H16O5/c1-19-10-2-3-11-12-8-20-14-6-9(17)4-5-16(14,18)15(12)21-13(11)7-10/h2-3,6-7,12,15,18H,4-5,8H2,1H3/t12-,15+,16+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@@H]3COC4=CC(=O)CC[C@@]4([C@@H]3O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all