(2R,3S,4S)-2-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-6-methyl-5-methylidenehept-6-ene-1,3,4-triol
PubChem CID: 162855001
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3S,4S)-2-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-6-methyl-5-methylidenehept-6-ene-1,3,4-triol |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPOCTWJJJPPYFY-XMTDCWMFSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.897 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.972 |
| Compound Name | (2R,3S,4S)-2-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-6-methyl-5-methylidenehept-6-ene-1,3,4-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.928469400000002 |
| Inchi | InChI=1S/C31H50O4/c1-18(2)19(3)25(34)26(35)20(16-32)21-10-12-29(7)23-9-8-22-27(4,5)24(33)11-13-30(22)17-31(23,30)15-14-28(21,29)6/h20-26,32-35H,1,3,8-17H2,2,4-7H3/t20-,21+,22-,23-,24-,25-,26-,28+,29-,30+,31-/m0/s1 |
| Smiles | CC(=C)C(=C)[C@@H]([C@H]([C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients