7Beta-Hydroxycucurbitacin B
PubChem CID: 44139608
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| Compound Synonyms | 7beta-hydroxycucurbitacin B, 7, A-Hydroxycucurbitacin B, 1135141-79-5, ((E,6R)-6-hydroxy-2-methyl-5-oxo-6-((2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-3-en-2-yl) acetate, [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate, 7b-Hydroxycucurbitacin b, 7??-Hydroxycucurbitacin B, CHEMBL540461, AKOS040763070, CS-0203949, F94149 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C32H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWTLSWGHJPRCIB-JLEYTYLISA-N |
| Fcsp3 | 0.75 |
| Logs | -3.959 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.375 |
| Compound Name | 7Beta-Hydroxycucurbitacin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9711082000000015 |
| Inchi | InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-21,24-25,34-36,40H,13-15H2,1-9H3/b11-10+/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)O)C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Angolensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cucumis Hardwickii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cucumis Lagenarius (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cucumis Madraspatanus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cucumis Myriocarpus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cucumis Prophetarum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Trichosanthes Anaimalaienis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Trichosanthes Anguina (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Trichosanthes Bracteata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Trichosanthes Cordata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumerina (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Trichosanthes Dioica (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Trichosanthes Ichiana (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Trichosanthes Laciniosa (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Trichosanthes Lepiniana (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Trichosanthes Lobata (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Trichosanthes Nervifolia (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Trichosanthes Palmata (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Trichosanthes Tricuspidata (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Trichosanthes Wallichiana (Plant) Rel Props:Reference: