Michellamine E
PubChem CID: 10350236
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| Compound Synonyms | Michellamine E, Michellamine A3, Michellamine B3, (1R,3S)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methyl-2-naphthyl]-4-hydroxy-5-methoxy-7-methyl-1-naphthyl]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol, CHEMBL454272 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C47H50N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWDHNUUYBZPQFQ-ZFFYZDHPSA-N |
| Fcsp3 | 0.3191489361702128 |
| Logs | -4.192 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.739 |
| Compound Name | Michellamine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.357 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 770.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.236561196491229 |
| Inchi | InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-36(42)52)16-30(46(54)44(26)38(12-20)56-8)31-17-29(27-11-21(2)13-39(57-9)45(27)47(31)55)43-33-15-23(4)49(7)25(6)41(33)35(51)19-37(43)53/h10-13,16-19,22-25,48,50-55H,14-15H2,1-9H3/t22-,23+,24-,25-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8C[C@@H](N([C@@H](C8=C(C=C7O)O)C)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all