Scabronine L
PubChem CID: 56666430
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| Compound Synonyms | Scabronine L, [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate, ((3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-((2R)-1-hydroxypropan-2-yl)-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta(e)inden-8-yl)methyl benzoate, ((3AS,5ar,6S,9S,10ar)-6,9-dihydroxy-3a-(hydroxymethyl)-1-((2R)-1-hydroxypropan-2-yl)-5a-methyl-2H,3H,3ah,4H,5H,5ah,6H,9H,10H,10ah-cyclohepta(e)inden-8-yl)methyl benzoic acid, [(3AS,5ar,6S,9S,10ar)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2H,3H,3ah,4H,5H,5ah,6H,9H,10H,10ah-cyclohepta[e]inden-8-yl]methyl benzoic acid, CHEMBL1802071, CHEBI:209705 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C27H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNIWCINJZQJXFB-GIXUWZPISA-N |
| Fcsp3 | 0.5925925925925926 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Scabronine L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1245352545454557 |
| Inchi | InChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1 |
| Smiles | C[C@@H](CO)C1=C2[C@H]3C[C@@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)O)COC(=O)C4=CC=CC=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients