Phlomistetraol B
PubChem CID: 70697408
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| Compound Synonyms | Phlomistetraol B, (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-7-(hydroxymethyl)-1',1',4b,7,10a-pentamethylspiro(1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrochrysene-2,3'-cyclopentane)-1,8,9-triol, (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-7-(hydroxymethyl)-1',1',4b,7,10a-pentamethylspiro[1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrochrysene-2,3'-cyclopentane]-1,8,9-triol, CHEMBL2088298, 19,28-Cyclo-18,19-seco-22-noroleana-12-ene-2a,3b,18b,23-tetraol, 19,28-Cyclo-18,19-seco-22-noroleana-12-ene-2I+-,3I2,18I2,23-tetraol, 1095575-54-4 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-7-(hydroxymethyl)-1',1',4b,7,10a-pentamethylspiro[1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrochrysene-2,3'-cyclopentane]-1,8,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H46O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICKMIGJLLZQEBK-QIWXCHSKSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.219 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.916 |
| Compound Name | Phlomistetraol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.674466400000001 |
| Inchi | InChI=1S/C28H46O4/c1-24(2)12-13-28(15-24)11-8-18-17(22(28)31)6-7-20-25(18,3)10-9-21-26(20,4)14-19(30)23(32)27(21,5)16-29/h6,18-23,29-32H,7-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,25+,26-,27+,28-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@H]2CC[C@@]5([C@@H]4O)CCC(C5)(C)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Leonotis Leonurus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: