(3aR,5R,5aS,9aR)-3a-[(3aR,5R,5aS,9aR)-1,5,8-trimethyl-2,7-dioxo-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-3a-yl]-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione
PubChem CID: 25016667
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| Compound Synonyms | CHEMBL515955 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aR,5R,5aS,9aR)-3a-[(3aR,5R,5aS,9aR)-1,5,8-trimethyl-2,7-dioxo-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-3a-yl]-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFBJGXFXBDVQQJ-NIKNNLPWSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.827 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.518 |
| Compound Name | (3aR,5R,5aS,9aR)-3a-[(3aR,5R,5aS,9aR)-1,5,8-trimethyl-2,7-dioxo-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-3a-yl]-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.724595200000002 |
| Inchi | InChI=1S/C30H34O6/c1-13-7-21-19(9-23(13)31)15(3)11-29(25(21)17(5)27(33)35-29)30-12-16(4)20-10-24(32)14(2)8-22(20)26(30)18(6)28(34)36-30/h7-8,15-16,19-22H,9-12H2,1-6H3/t15-,16-,19+,20+,21+,22+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2(C(=C(C(=O)O2)C)[C@@H]3[C@H]1CC(=O)C(=C3)C)[C@@]45C[C@H]([C@@H]6CC(=O)C(=C[C@@H]6C4=C(C(=O)O5)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all