(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-5,7-dihydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-3a(4H)-yl]-2-methylbut-2-enoic acid
PubChem CID: 70697875
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| Compound Synonyms | (2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-5,7-dihydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-3a(4H)-yl]-2-methylbut-2-enoic acid, CHEBI:66401, Q27134956 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ITPZQGLNWWAFMF-FXQQNLISSA-N |
| Fcsp3 | 0.4848484848484848 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Compound Name | (2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-5,7-dihydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-3a(4H)-yl]-2-methylbut-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.241 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enoic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.50887928292683 |
| Inchi | InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(35)22-25(36)21-14-18-15-32(13-10-17(3)29(37)38)31(6,7)41-28(23(18)34)33(21,32)40-27(20)22/h8,10-12,14,18,28,35H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,28+,32+,33+/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@@H]6C(=O)[C@@H](C[C@]4(C(O6)(C)C)C/C=C(/C)\C(=O)O)C=C5C3=O)O)C=CC(O2)(C)C)C |
| Xlogp | 5.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C33H36O8 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients