(2E)-3-[(3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(Furan-3-yl)-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-1,9-dioxododecahydronaphtho[2,1-c]oxireno[d]pyran-6-yl]prop-2-enoic acid
PubChem CID: 54611038
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 751-29-1, OBACUNOIC ACID, DTXSID70715316, NSC314320, NSC-314320, (2E)-3-[(3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(Furan-3-yl)-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-1,9-dioxododecahydronaphtho[2,1-c]oxireno[d]pyran-6-yl]prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E)-3-[(1R,2R,5R,6R,7R,10S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C26H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUIYORVNNIUEBH-YALNVGQUSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.733 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.028 |
| Compound Name | (2E)-3-[(3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(Furan-3-yl)-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-1,9-dioxododecahydronaphtho[2,1-c]oxireno[d]pyran-6-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.063534329411765 |
| Inchi | InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7+/t15-,16+,19?,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)/C=C/C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Junos (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Citrus Sudachii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Citrus Tangemna (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Citrus Yuko (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients