(3R)-3,8,9-trihydroxy-7-[(1R,3R)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one
PubChem CID: 162987689
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R)-3,8,9-trihydroxy-7-[(1R,3R)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C31H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVXVVKKHHUEJKR-ZHANGXNJSA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -4.861 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.074 |
| Compound Name | (3R)-3,8,9-trihydroxy-7-[(1R,3R)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.645732484210527 |
| Inchi | InChI=1S/C31H30O7/c1-14-10-20-23(15(2)38-14)29(34)27-18(6-5-7-22(27)37-4)26(20)19-9-8-16-11-17-12-31(3,36)13-21(32)24(17)30(35)25(16)28(19)33/h5-9,11,14-15,33-36H,10,12-13H2,1-4H3/t14-,15-,31-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C3=C(C(=CC=C3)OC)C(=C2[C@H](O1)C)O)C4=C(C5=C(C6=C(C[C@@](CC6=O)(C)O)C=C5C=C4)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Botryococcus Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mercurialis Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients