Cinnafragrin B
PubChem CID: 44419504
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| Compound Synonyms | cinnafragrin B, ((1R,4S,4aS,8aS)-3-((1S,2S,7S,8R,13S,15R)-8-acetyloxy-11-methoxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo(8.6.0.01,13.02,7)hexadec-9-en-15-yl)-4-formyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl) acetate, [(1R,4S,4aS,8aS)-3-[(1S,2S,7S,8R,13S,15R)-8-acetyloxy-11-methoxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-15-yl]-4-formyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate, CHEMBL385716, 910246-14-9 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,4S,4aS,8aS)-3-[(1S,2S,7S,8R,13S,15R)-8-acetyloxy-11-methoxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-15-yl]-4-formyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C35H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTRTYDPOBBBIPO-UHNSDNJXSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.052 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.598 |
| Compound Name | Cinnafragrin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 630.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.789905000000002 |
| Inchi | InChI=1S/C35H50O10/c1-19(37)41-23-16-21(34(39,18-36)32(7)14-10-12-30(3,4)25(23)32)28-44-29-35(45-28)22(27(40-9)43-29)17-24(42-20(2)38)26-31(5,6)13-11-15-33(26,35)8/h16-18,23-29,39H,10-15H2,1-9H3/t23-,24-,25+,26+,27?,28+,29+,32+,33+,34-,35+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)[C@H]3O[C@H]4[C@@]5(O3)C(=C[C@H]([C@@H]6[C@@]5(CCCC6(C)C)C)OC(=O)C)C(O4)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients