Korundamine A
PubChem CID: 479267
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| Compound Synonyms | Korundamine A, CHEMBL47582, (1R,3R)-5-[1,1'-Dihydroxy-4'-((R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydro-isoquinolin-7-yl)-8,8'-dimethoxy-6,6'-dimethyl-[2,2']binaphthalenyl-4-yl]-1,3-dimethyl-1,2,3,4-tetrahydro-isoquinoline-6,8-, (1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(3R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-6-methyl-2-naphthyl]-5-methoxy-7-methyl-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol, (1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(3R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(3R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C47H48N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYSXYPCUWVSERK-VDKIKQQVSA-N |
| Fcsp3 | 0.2978723404255319 |
| Logs | -6.684 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.15 |
| Compound Name | Korundamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.994261996491229 |
| Inchi | InChI=1S/C47H48N2O8/c1-20-10-27-29(41-33-15-23(4)49-25(6)40(33)35(51)19-36(41)52)17-31(45(53)43(27)37(12-20)55-7)32-18-30(28-11-21(2)13-38(56-8)44(28)46(32)54)42-34(50)16-26-14-22(3)48-24(5)39(26)47(42)57-9/h10-13,16-19,22-23,25,49-54H,14-15H2,1-9H3/t22-,23-,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=C(C=C8C[C@H](N=C(C8=C7OC)C)C)O)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