(1S,2S,4R,5S,7S,11R,12R,15S,16R)-15-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID: 162905853
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4R,5S,7S,11R,12R,15S,16R)-15-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C28H46O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPFRJNLKWADOTL-FOUBEWMESA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.203 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.31 |
| Compound Name | (1S,2S,4R,5S,7S,11R,12R,15S,16R)-15-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.445054000000001 |
| Inchi | InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-,25+,27-,28-/m0/s1 |
| Smiles | C[C@@H]([C@@H]1CC[C@H]2[C@]1(CC[C@H]3[C@@H]2COC(=O)[C@@H]4[C@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@H](C(=C)C(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients