3-Hydroxy-11-ursen-28,13-olide
PubChem CID: 21606663
Connections displayed (default: 10).
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| Compound Synonyms | 3-Hydroxy-11-ursen-28,13-olide, 35959-05-8, (1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one, 3, A-Hydroxyurs-11-en-28,13, A-olide, Ehretiolide, (1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-23-one, CHEMBL3138627, HY-N1814, AKOS040761094, 3beta-Hydroxyurs-11-en-13(28)-olide, 3beta-hydroxyurs-11-en-28,13beta-olide, CS-0017668 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVBLDLGZDSGCSN-RUOWOPRNSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.951 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.022 |
| Compound Name | 3-Hydroxy-11-ursen-28,13-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1699090000000005 |
| Inchi | InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Clypeolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Athanasia Crithmifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bystropogon Origanifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cardamine Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cerbera Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Codonocarpus Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Diospyros Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Eriostemon Brucei (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Euonymus Nanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Garcinia Cantleyana (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Jacobaea Subalpina (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Pleogyne Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Pleogyne Cunninghamii (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Polygala Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pteris Aquilina (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Pyrola Decorata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Quercus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Rubus Rosa (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Schizonepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Stephania Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Tetraneuris Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Unonopsis Glaucopetala (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Zieria Smithii (Plant) Rel Props:Source_db:cmaup_ingredients