methyl foveolate A
PubChem CID: 70698185
Connections displayed (default: 10).
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| Compound Synonyms | methyl foveolate A, CHEBI:70466, Q27138803 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C31H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMTSRTXGLOZVER-NWZPQFJUSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -4.746 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.861 |
| Compound Name | methyl foveolate A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 506.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.375561600000003 |
| Inchi | InChI=1S/C31H54O5/c1-26(2,33)22-13-18-30(7)23(28(22,5)16-15-25(32)35-9)11-10-20-21(12-17-29(20,30)6)31(8)19-14-24(36-31)27(3,4)34/h20-24,33-34H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,28+,29-,30-,31+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)OC)C(C)(C)O)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Minutiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Halimium Halimifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sideritis Flavovirens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients