(9S)-4,6-dimethoxy-8-[2-(3-methoxyphenyl)ethyl]-9-[(3-methoxyphenyl)methyl]-9H-xanthene-2,3,5-triol
PubChem CID: 162870395
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S)-4,6-dimethoxy-8-[2-(3-methoxyphenyl)ethyl]-9-[(3-methoxyphenyl)methyl]-9H-xanthene-2,3,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C32H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIJWWMHOMAEIJB-QHCPKHFHSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.405 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.985 |
| Compound Name | (9S)-4,6-dimethoxy-8-[2-(3-methoxyphenyl)ethyl]-9-[(3-methoxyphenyl)methyl]-9H-xanthene-2,3,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9914200000000015 |
| Inchi | InChI=1S/C32H32O8/c1-36-21-9-5-7-18(13-21)11-12-20-16-26(38-3)29(35)31-27(20)23(15-19-8-6-10-22(14-19)37-2)24-17-25(33)28(34)32(39-4)30(24)40-31/h5-10,13-14,16-17,23,33-35H,11-12,15H2,1-4H3/t23-/m0/s1 |
| Smiles | COC1=CC=CC(=C1)CCC2=CC(=C(C3=C2[C@H](C4=CC(=C(C(=C4O3)OC)O)O)CC5=CC(=CC=C5)OC)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients