Tomenphantin B
PubChem CID: 9974897
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| Compound Synonyms | tomenphantin B, 220114-45-4, [(1S,2S,4R,7Z,10S,11R)-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate, 2-Propenoic acid, 2-methyl-, (1aR,4Z,7S,7aR,10aS,10bR)-5-formyl- 1a,2,3,6,7,7a,8,9,10a,10b-decahydro-1a-methyl-8-methylene-9-oxooxireno(9,10)cyclodeca(1,2-b)furan-7-yl ester, ((1S,2S,4R,7Z,10S,11R)-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo(9.3.0.02,4)tetradec-7-en-10-yl) 2-methylprop-2-enoate, (1S,2R,4R,7E,10S,11R)-8-Formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo(9.3.0.0,)tetradec-7-en-10-yl 2-methylprop-2-enoic acid, (1S,2R,4R,7E,10S,11R)-8-Formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0,]tetradec-7-en-10-yl 2-methylprop-2-enoic acid, CHEMBL509174, 2-Propenoic acid, 2-methyl-, (1aR,4Z,7S,7aR,10aS,10bR)-5-formyl-1a,2,3,6,7,7a,8,9,10a,10b-decahydro-1a-methyl-8-methylene-9-oxooxireno(9,10)cyclodeca(1,2-b)furan-7-yl ester |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,4R,7Z,10S,11R)-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NGGWPCQJJXMSHR-WSFMCSFISA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.493 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.9 |
| Compound Name | Tomenphantin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3220498000000003 |
| Inchi | InChI=1S/C19H22O6/c1-10(2)17(21)23-13-8-12(9-20)6-5-7-19(4)16(25-19)15-14(13)11(3)18(22)24-15/h6,9,13-16H,1,3,5,7-8H2,2,4H3/b12-6-/t13-,14+,15-,16-,19+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C/C(=C/CC[C@@]2([C@@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients