3,4,6,8-tetrahydroxy-1-[(1R,6S)-6-[(R)-methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one
PubChem CID: 162864611
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 224.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3,4,6,8-tetrahydroxy-1-[(1R,6S)-6-[(R)-methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C37H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBAWIKFNFWOFRT-WWDJOLSMSA-N |
| Fcsp3 | 0.2432432432432432 |
| Logs | -4.987 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.61 |
| Compound Name | 3,4,6,8-tetrahydroxy-1-[(1R,6S)-6-[(R)-methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 684.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.651530000000003 |
| Inchi | InChI=1S/C37H32O13/c1-13-5-17(16-10-21(42)30(44)35-25(16)32(46)27-19(40)6-14(38)8-23(27)49-35)29(37(2,3)12-13)34(48-4)18-11-22(43)31(45)36-26(18)33(47)28-20(41)7-15(39)9-24(28)50-36/h5-11,17,29,34,38-45H,12H2,1-4H3/t17-,29+,34-/m0/s1 |
| Smiles | CC1=C[C@H]([C@@H](C(C1)(C)C)[C@H](C2=CC(=C(C3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)O)OC)C5=CC(=C(C6=C5C(=O)C7=C(C=C(C=C7O6)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients