(1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(7-hydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-1,5,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID: 137661747
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4102042 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(7-hydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-1,5,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C36H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDIFNLNQFNFDJR-NKGAQWSOSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.118 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.857 |
| Compound Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(7-hydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-1,5,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.256471418181821 |
| Inchi | InChI=1S/C36H40O8/c1-19-8-11-24-32(40)29(43-5)17-30(39)36(24,31-16-27(38)21-10-9-20(37)15-28(21)44-31)26(19)18-35(4)23-7-6-14-34(2,3)22(23)12-13-25(35)33(41)42/h8-10,12,15-17,23-26,37H,6-7,11,13-14,18H2,1-5H3,(H,41,42)/t23-,24+,25-,26-,35+,36+/m1/s1 |
| Smiles | CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@@H]1C[C@]3([C@@H]4CCCC(C4=CC[C@@H]3C(=O)O)(C)C)C)C5=CC(=O)C6=C(O5)C=C(C=C6)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients