Brevelin A
PubChem CID: 12302076
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| Compound Synonyms | BREVILIN A, 16503-32-5, 6-O-angeloylplenolin, Brevelin A, EKT624Z4TZ, 6-O-angeloylprenolin, 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, (2Z)-, (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno(6,5-b)furan-4-yl (2Z)-2-methyl-2-butenoate, [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (2Z)-, (3S,3AR,4S,4AR,7AR,8R,9AR)-3,4A,8-TRIMETHYL-2,5-DIOXO-3H,3AH,4H,7AH,8H,9H,9AH-AZULENO[6,5-B]FURAN-4-YL (2Z)-2-METHYLBUT-2-ENOATE, Ambros-2-en-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone, 2-methylcrotonate, (Z)-, BrevilinA, Brevilin A (Standard), UNII-EKT624Z4TZ, CHEMBL2262842, HY-N2959R, DTXSID801318484, GLXC-10602, HY-N2959, AKOS032948665, NCGC00385048-01, AC-34175, DA-61878, MS-25328, CS-0023593, E80569, AMBROS-2-EN-12-OIC ACID, 6.ALPHA.,8.BETA.-DIHYDROXY-4-OXO-, 12,8-LACTONE, 2-METHYLCROTONATE, (Z)- |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUPPZVXLWANEJJ-UXPPPGSFSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.226 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.804 |
| Compound Name | Brevelin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2388226 |
| Inchi | InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all