(1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(5-hydroxy-7-methoxy-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: 137645929
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| Compound Synonyms | CHEMBL4080403 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(5-hydroxy-7-methoxy-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 | 5.8 |
| Molecular Formula | C37H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUMVDYQMLSUECM-POYBEPGLSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -3.706 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.209 |
| Compound Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(5-hydroxy-7-methoxy-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 | 630.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.703220365217393 |
| Inchi | InChI=1S/C37H42O9/c1-19-9-10-23-33(41)29(45-6)17-30(40)37(23,31-16-27(39)32-26(38)14-20(44-5)15-28(32)46-31)25(19)18-36(4)22-8-7-13-35(2,3)21(22)11-12-24(36)34(42)43/h9,11,14-17,22-25,38H,7-8,10,12-13,18H2,1-6H3,(H,42,43)/t22-,23+,24-,25-,36+,37+/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(C=C(C=C6O5)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients