Athamantin
PubChem CID: 442051
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| Compound Synonyms | Athamantin, 1892-56-4, UNII-N64VN7M7WB, N64VN7M7WB, [(8S,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate, (8S-cis)-8,9-Dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl 3-methylbutanoate, Butanoic acid, 3-methyl-, 8,9-dihydro-8-(1-methyl-1-(3-methyl-1-oxobutoxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-cis)-, Anthamantin, C09123, ATHAMANTIN [MI], CHEBI:2905, SCHEMBL2232176, DTXSID30172320, NS00094665, Q27105875, (8S-CIS)-3-METHYLBUTANOIC ACID 8,9-DIHYDRO-8-(1-METHYL-1-(3-METHYL-1-OXOBUTOXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(8S,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPLBOWKEQXYXSD-PKTZIBPZSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.646 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.059 |
| Compound Name | Athamantin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9114910774193556 |
| Inchi | InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients