Lappadilactone
PubChem CID: 11081540
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| Compound Synonyms | Lappadilactone, (3aS,5aR,9S,9aS,9bS)-9-(((3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-3-yl)methyl)-5a,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-benzo(g)(1)benzofuran-2,6-dione, (3aS,5aR,9S,9aS,9bS)-9-[[(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl]-5a,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2,6-dione, CHEMBL502902, 613670-06-7 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3aS,5aR,9S,9aS,9bS)-9-[[(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl]-5a,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLIISCBVNDNVDV-CSRVTHLVSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.773 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.538 |
| Compound Name | Lappadilactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.149793600000002 |
| Inchi | InChI=1S/C30H38O6/c1-15-7-9-20-24(22-16(2)6-8-18(15)22)36-27(33)30(20,34)14-28(4)12-11-21(31)29(5)13-10-19-17(3)26(32)35-23(19)25(28)29/h18-20,22-25,34H,1-3,6-14H2,4-5H3/t18-,19-,20+,22-,23-,24-,25-,28-,29-,30+/m0/s1 |
| Smiles | C[C@]1(CCC(=O)[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)C[C@]4([C@@H]5CCC(=C)[C@@H]6CCC(=C)[C@@H]6[C@H]5OC4=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saussurea Lappa (Plant) Rel Props:Source_db:npass_chem_all