Rubianol-C
PubChem CID: 21629623
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| Compound Synonyms | rubianol-c, ((1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-3a-yl)methyl acetate, [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate, CHEMBL462905 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C32H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIFUZQYPSMCPOR-CRBXCGNKSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.739 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.457 |
| Compound Name | Rubianol-C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.238630600000002 |
| Inchi | InChI=1S/C32H52O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,34-36H,10-17H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)COC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Combretum Yunnanensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Gaultheria Yunnanensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Michelia Yunnanensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Phlegmariurus Yunnanensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Populus Yunnanensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Rubia Manjith (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Rubia Oncotricha (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Rubia Schumanniana (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rubia Schumannina (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Rubia Sikkimensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Salvia Yunnanensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Sinodielsia Yunnanensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Torreya Yunnanensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Reference: