Blumiolide-C
PubChem CID: 11551661
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| Compound Synonyms | blumiolide-C, (4Z,4aS,7Z,11aR)-4-((E)-4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona(c)pyran-3,9-dione, (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione, CHEMBL463708 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGTPNNMQGBLXOP-GGHWEJLBSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.078 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.066 |
| Compound Name | Blumiolide-C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.0229288000000003 |
| Inchi | InChI=1S/C20H26O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,16,18,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10-,17-6-/t16-,18+/m1/s1 |
| Smiles | C/C/1=C/C(=O)CC(=C)[C@@H]2COC(=O)/C(=C\C=C\C(C)(C)O)/[C@H]2CC1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsophila Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all