Michellamine A
PubChem CID: 454909
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| Compound Synonyms | Michellamine C, Michellamine A, Michellamine B, 143168-23-4, (1R,3R)-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]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol, Michellamine, 5,5-(1,1'-Dihydroxy-8-8'-dimethoxy-6,6'-dimethyl(2,2'-binaphthalene-4,4'-diyl)bis(1,2,3,4-tetrahydro-1,3-dimethyl-6,8-isoquinolinediol), (1R,3R,5R,1'R,3'R,5'R), NSC649324, NSC650898, (1R,3R)-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]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol, 5,5-(1,1'-Dihydroxy-8-8'-dimethoxy-6,6'-dimethyl[2,2'-binaphthalene-4,4'-diyl)bis[1,2,3,4-tetrahydro-1,3-dimethyl-6,8-isoquinolinediol], (1R,3R,5R,1'R,3'R,5'R), CHEMBL295292, SCHEMBL2041331, DTXSID50162329, BDBM50058296, Q6836897 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | E2QF15 |
| Iupac Name | (1R,3R)-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]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C46H48N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMLBVLXDRNJFGR-MOUTVQLLSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.045 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.802 |
| Compound Name | Michellamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 756.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.867212342857144 |
| Inchi | InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/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)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