8-[(2R)-7,8-dihydroxy-2-methyl-2H-chromen-5-yl]-5-[8-[(2R)-7,8-dihydroxy-2-methyl-2H-chromen-5-yl]-4-methoxy-6-oxofuro[3,2-h]chromen-5-yl]-4-methoxyfuro[3,2-h]chromen-6-one
PubChem CID: 163088326
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2R)-7,8-dihydroxy-2-methyl-2H-chromen-5-yl]-5-[8-[(2R)-7,8-dihydroxy-2-methyl-2H-chromen-5-yl]-4-methoxy-6-oxofuro[3,2-h]chromen-5-yl]-4-methoxyfuro[3,2-h]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C44H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXXJCNZQUVFAIA-QZTJIDSGSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -6.018 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.831 |
| Compound Name | 8-[(2R)-7,8-dihydroxy-2-methyl-2H-chromen-5-yl]-5-[8-[(2R)-7,8-dihydroxy-2-methyl-2H-chromen-5-yl]-4-methoxy-6-oxofuro[3,2-h]chromen-5-yl]-4-methoxyfuro[3,2-h]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 782.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.174029586206897 |
| Inchi | InChI=1S/C44H30O14/c1-17-5-7-19-23(13-27(47)35(49)39(19)55-17)29-15-25(45)31-33(37(51-3)21-9-11-53-41(21)43(31)57-29)34-32-26(46)16-30(58-44(32)42-22(10-12-54-42)38(34)52-4)24-14-28(48)36(50)40-20(24)8-6-18(2)56-40/h5-18,47-50H,1-4H3/t17-,18-/m1/s1 |
| Smiles | C[C@@H]1C=CC2=C(O1)C(=C(C=C2C3=CC(=O)C4=C(O3)C5=C(C=CO5)C(=C4C6=C(C7=C(C8=C6C(=O)C=C(O8)C9=CC(=C(C1=C9C=C[C@H](O1)C)O)O)OC=C7)OC)OC)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients