21-Hydroxytoonacilide
PubChem CID: 5318362
Connections displayed (default: 10).
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| Compound Synonyms | 21-Hydroxytoonacilide, CHEMBL2035090 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C31H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOWAOIDYRGQZSZ-KBLYHONDSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.376 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.644 |
| Compound Name | 21-Hydroxytoonacilide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6832308000000014 |
| Inchi | InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,24-27,37H,1,12-13H2,2-8H3/t18-,19-,21+,24+,25+,26-,27?,29-,30+,31+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=CC(=O)OC4O)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspilia Parvifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Commiphora Parvifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Garcinia Parvifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Karwinskia Parvifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Krameria Parvifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Turraea Floribunda (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Turraea Nilotica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Turraea Obtusifolia (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Turraea Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Xylopia Parvifolia (Plant) Rel Props:Reference: