Schisanlactone A
PubChem CID: 44560613
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| Compound Synonyms | SCHISANLACTONE A, CHEBI:66431, (3R,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one, (3R,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-3-((1S)-1-((2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno(5',4':4,5)cyclohepta(1,2-c)oxepin-9(1H)-one, (9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-((1S)-1-((2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxatetracyclo(10.7.0.03,9.013,17)nonadeca-1(12),2,4-trien-6-one, (9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one, 87164-31-6, CHEMBL487866, BDBM50479301, Q27134992 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJNOAOVMGNCSPJ-ZCTPSQTASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.564 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.697 |
| Compound Name | Schisanlactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.583005200000002 |
| Inchi | InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23+,25+,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients