(E)-1-[(6aS,12aR)-9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl]-3-phenylprop-2-en-1-one
PubChem CID: 101721039
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(6aS,12aR)-9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C31H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVVFHQOKTKNFCX-HEYBQQLDSA-N |
| Fcsp3 | 0.2903225806451613 |
| Logs | -2.819 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.938 |
| Compound Name | (E)-1-[(6aS,12aR)-9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.949291061538464 |
| Inchi | InChI=1S/C31H30O8/c1-14-24(34)22(20(33)12-11-17-9-7-6-8-10-17)30-23(25(14)35)29-19(31(4,5)39-30)13-18-27(37)21(16(3)32)26(36)15(2)28(18)38-29/h6-12,19,29,34-37H,13H2,1-5H3/b12-11+/t19-,29+/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O)C(=O)/C=C/C3=CC=CC=C3)OC([C@@H]4[C@H]2OC5=C(C4)C(=C(C(=C5C)O)C(=O)C)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients