Wilforlide A
PubChem CID: 158477
Connections displayed (default: 10).
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| Compound Synonyms | Wilforlide A, 84104-71-2, regelide, JW7QMP68BC, (-)-ABRUSLACTONE A, Abruslactone A, Olean-12-en-29-oic acid, 3,22-dihydroxy-, gamma-lactone, (3beta,20alpha,22alpha)-, Regelide, Abruslactone A, (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one, (2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-2,5-methanochryseno[2,1-c]oxepin-3(2H)-one, OLEAN-12-EN-29-OIC ACID, 3,22-DIHYDROXY-, .GAMMA.-LACTONE, (3.BETA.,20.ALPHA.,22.ALPHA.)-, Wilforlide-A, 3-epiabruslactone A, MFCD00272168, Wilforlide A (Standard), UNII-JW7QMP68BC, CHEMBL484424, SCHEMBL2400908, HY-N0476R, DTXSID601004388, HY-N0476, s6428, AKOS025311465, CS-3763, FW65700, 1ST157375, W0011, 3-Hydroxy-22,29-epoxyolean-12-en-29-one, (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-HYDROXY-2,5,6,10,10,14,21-HEPTAMETHYL-23-OXAHEXACYCLO[19.2.1.0(2),(1)?.0?,(1)?.0?,(1)?.0?,(1)?]TETRACOS-17-EN-22-ONE |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHQJBWYXBWOFJY-YLXTXNMFSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.968 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.973 |
| Compound Name | Wilforlide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.025009000000002 |
| Inchi | InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all