[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56642940
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| Compound Synonyms | Molephantinin, MLS000728554, CHEMBL1992486, SMR000445667 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P42858, P51151, P10636, P51450, Q962Y6, O15118, O75030, P07550, Q16236, Q96KQ7, Q96QE3, P11473, P83916, O89049, Q9UNA4, Q9Y253, P84022, Q9HC16, Q8IUX4, O75496, Q99700, Q9NUW8, Q06710, O75874, O94782, Q03431, n.a. |
| Iupac Name | [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT1197, NPT537, NPT51, NPT538, NPT1282, NPT1283 |
| Xlogp | 1.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUURQISRHJCAJY-HVQYRQBMSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.275 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.112 |
| Compound Name | [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.9160172000000006 |
| Inchi | InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7-,11-6+,12-9+/t15-,16+,17-,18+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C/C(=C\C(=O)/C=C(/[C@@H]([C@H]2[C@@H]1C(=C)C(=O)O2)O)\C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all