(1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-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: 130466115
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| Compound Synonyms | CHEMBL4094308, SCHEMBL19397882 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C36H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCLDEJMMPVTEQS-YFCHXIKKSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,2S,8aS)-1-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-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 | 616.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 616.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.477927844444447 |
| Inchi | InChI=1S/C36H40O9/c1-18-8-9-22-32(41)28(44-5)16-29(40)36(22,30-15-26(39)31-25(38)13-19(37)14-27(31)45-30)24(18)17-35(4)21-7-6-12-34(2,3)20(21)10-11-23(35)33(42)43/h8,10,13-16,21-24,37-38H,6-7,9,11-12,17H2,1-5H3,(H,42,43)/t21-,22+,23-,24-,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(C=C(C=C6O5)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients