[(1S,11bS)-4,4,7,11b-tetramethyl-6-oxo-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 71725694
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| Compound Synonyms | CHEMBL2386704 |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,11bS)-4,4,7,11b-tetramethyl-6-oxo-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPACHSSSEPPAJH-SIKLNZKXSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.489 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.628 |
| Compound Name | [(1S,11bS)-4,4,7,11b-tetramethyl-6-oxo-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.959019846153847 |
| Inchi | InChI=1S/C22H24O4/c1-12-14-7-9-25-17(14)10-15-20(12)16(24)11-18-21(3,4)8-6-19(22(15,18)5)26-13(2)23/h7,9-11,19H,6,8H2,1-5H3/t19-,22+/m0/s1 |
| Smiles | CC1=C2C(=CC3=C1C=CO3)[C@]4([C@H](CCC(C4=CC2=O)(C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonducella (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Coriaria (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Caesalpinia Cuculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Caesalpinia Decapetala (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Caesalpinia Echinata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Caesalpinia Japonica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Caesalpinia Mimosoides (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Reference: