(3R)-7-[(1R,3S,4aS,10aS)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromen-5-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
PubChem CID: 162970842
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R)-7-[(1R,3S,4aS,10aS)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromen-5-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C32H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPZXJOJPYHMRTB-DBDKFTSASA-N |
| Fcsp3 | 0.40625 |
| Logs | -5.423 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.0 |
| Compound Name | (3R)-7-[(1R,3S,4aS,10aS)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromen-5-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.048619200000002 |
| Inchi | InChI=1S/C32H34O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,20,24,34-37H,8,12-13H2,1-5H3/t14-,15+,20-,24+,32+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@H]([C@H](O1)C)C(=C3C(=CC(=CC3=C2C4=C(C5=C(C6=C(C[C@@](CC6=O)(C)O)C=C5C=C4)O)O)OC)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Botryococcus Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients