(1S,12R,13S,18R,19R)-3-hydroxy-13,18-dimethyl-19-[(2R)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-20,21-dioxa-9-azatetracyclo[10.8.1.01,9.02,7]henicosa-2(7),3,5-triene-8,10-dione
PubChem CID: 163097720
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,12R,13S,18R,19R)-3-hydroxy-13,18-dimethyl-19-[(2R)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-20,21-dioxa-9-azatetracyclo[10.8.1.01,9.02,7]henicosa-2(7),3,5-triene-8,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H32N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOVIXJKPXLCBEJ-WVYCKJFQSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -4.355 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.273 |
| Compound Name | (1S,12R,13S,18R,19R)-3-hydroxy-13,18-dimethyl-19-[(2R)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-20,21-dioxa-9-azatetracyclo[10.8.1.01,9.02,7]henicosa-2(7),3,5-triene-8,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.226 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.462249628571429 |
| Inchi | InChI=1S/C27H32N2O6/c1-15-8-4-5-9-16(2)25(17(3)24(32)19-11-7-13-28-19)35-27-23-18(10-6-12-20(23)30)26(33)29(27)22(31)14-21(15)34-27/h6-7,10-13,15-17,21,25,28,30H,4-5,8-9,14H2,1-3H3/t15-,16+,17-,21+,25+,27-/m0/s1 |
| Smiles | C[C@H]1CCCC[C@H]([C@@H](O[C@@]23C4=C(C=CC=C4O)C(=O)N2C(=O)C[C@H]1O3)[C@@H](C)C(=O)C5=CC=CN5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients