(E)-3-phenyl-1-[(1S,2S,11R)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(E)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]prop-2-en-1-one
PubChem CID: 163193329
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | RPVZMUGANNMZGT-OZVLZUDLSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Compound Name | (E)-3-phenyl-1-[(1S,2S,11R)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(E)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.272 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 672.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-3-phenyl-1-[(1S,2S,11R)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(E)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]prop-2-en-1-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -9.571098800000003 |
| Inchi | InChI=1S/C42H40O8/c1-22-34(45)30(27(43)19-17-24-13-9-7-10-14-24)39-32(35(22)46)40-33(42(5,6)50-39)26-21-41(3,4)49-38-29(26)37(48-40)23(2)36(47)31(38)28(44)20-18-25-15-11-8-12-16-25/h7-20,26,33,40,45-47H,21H2,1-6H3/b19-17+,20-18+/t26-,33+,40+/m1/s1 |
| Smiles | CC1=C(C2=C(C(=C1O)C(=O)/C=C/C3=CC=CC=C3)OC([C@@H]4[C@H]2OC5=C6[C@H]4CC(OC6=C(C(=C5C)O)C(=O)/C=C/C7=CC=CC=C7)(C)C)(C)C)O |
| Xlogp | 8.9 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C42H40O8 |
- 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